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4-{2-[(4-benzyl-5-{1-[(4-methylphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}morpholine

ChemBase ID: 321944
Molecular Formular: C28H37N5OS
Molecular Mass: 491.69128
Monoisotopic Mass: 491.27188183
SMILES and InChIs

SMILES:
n1(c(nnc1SCCN1CCOCC1)C1CCN(Cc2ccc(cc2)C)CC1)Cc1ccccc1
Canonical SMILES:
Cc1ccc(cc1)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCCN1CCOCC1
InChI:
InChI=1S/C28H37N5OS/c1-23-7-9-25(10-8-23)21-32-13-11-26(12-14-32)27-29-30-28(33(27)22-24-5-3-2-4-6-24)35-20-17-31-15-18-34-19-16-31/h2-10,26H,11-22H2,1H3
InChIKey:
KOJPUZWFUZPGPW-UHFFFAOYSA-N

Cite this record

CBID:321944 http://www.chembase.cn/molecule-321944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{2-[(4-benzyl-5-{1-[(4-methylphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}morpholine
IUPAC Traditional name
4-{2-[(4-benzyl-5-{1-[(4-methylphenyl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)sulfanyl]ethyl}morpholine
Synonyms
4-[2-({4-benzyl-5-[1-(4-methylbenzyl)-4-piperidinyl]-4H-1,2,4-triazol-3-yl}thio)ethyl]morpholine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
LogD (pH = 5.5) 0.7098915  LogD (pH = 7.4) 3.1430094 
Log P 4.542984  Molar Refractivity 148.0881 cm3
Polarizability 56.367855 Å3 Polar Surface Area 46.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.56  LOG S -4.58 
Polar Surface Area 46.42 Å2 Rotatable Bonds
H Acceptors H Donor

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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