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(5-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-2-(propan-2-yloxy)phenyl)methanol

ChemBase ID: 420295
Molecular Formular: C27H40N2O3
Molecular Mass: 440.6181
Monoisotopic Mass: 440.30389315
SMILES and InChIs

SMILES:
c1(c(OC(C)C)ccc(c1)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C)CO
Canonical SMILES:
OCc1cc(ccc1OC(C)C)CN(CC1CCCN(C1)CCc1ccc(cc1)OC)C
InChI:
InChI=1S/C27H40N2O3/c1-21(2)32-27-12-9-23(16-25(27)20-30)17-28(3)18-24-6-5-14-29(19-24)15-13-22-7-10-26(31-4)11-8-22/h7-12,16,21,24,30H,5-6,13-15,17-20H2,1-4H3
InChIKey:
KPVNTVCXQZJLRP-UHFFFAOYSA-N

Cite this record

CBID:420295 http://www.chembase.cn/molecule-420295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-2-(propan-2-yloxy)phenyl)methanol
IUPAC Traditional name
(2-isopropoxy-5-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenyl)methanol
Synonyms
(2-isopropoxy-5-{[({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]methyl}phenyl)methanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.671692  H Acceptors
H Donor LogD (pH = 5.5) -1.4249871 
LogD (pH = 7.4) 1.2169287  Log P 4.1474314 
Molar Refractivity 133.0483 cm3 Polarizability 51.777004 Å3
Polar Surface Area 45.17 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.39  LOG S -3.91 
Polar Surface Area 45.17 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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