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3-butyl-7-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
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ChemBase ID:
130078
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Molecular Formular:
C28H40N4O5
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Molecular Mass:
512.641
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Monoisotopic Mass:
512.2998704
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SMILES and InChIs
SMILES:
O=C1N(C(=O)C2C(=O)N(C(=O)C1C2(C)C)CCCCN1CCN(c2ccccc2OC)CC1)CCCC
Canonical SMILES:
CCCCN1C(=O)C2C(=O)N(C(=O)C(C1=O)C2(C)C)CCCCN1CCN(CC1)c1ccccc1OC
InChI:
InChI=1S/C28H40N4O5/c1-5-6-14-31-24(33)22-26(35)32(27(36)23(25(31)34)28(22,2)3)15-10-9-13-29-16-18-30(19-17-29)20-11-7-8-12-21(20)37-4/h7-8,11-12,22-23H,5-6,9-10,13-19H2,1-4H3
InChIKey:
BXNRTMZZILHVNJ-UHFFFAOYSA-N
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Cite this record
CBID:130078 http://www.chembase.cn/molecule-130078.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-butyl-7-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
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IUPAC Traditional name
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Synonyms
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CAS Number
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Unique Ingredient Identifier
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.251762
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H Acceptors
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7
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H Donor
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0
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LogD (pH = 5.5)
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0.49166748
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LogD (pH = 7.4)
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2.2398357
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Log P
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2.8603191
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Molar Refractivity
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141.4418 cm3
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Polarizability
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54.590343 Å3
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Polar Surface Area
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90.47 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent