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3-[(3R,4S)-1-{[4-(4-chlorophenyl)phenyl]methyl}-4-(dimethylamino)piperidin-3-yl]propan-1-ol

ChemBase ID: 340019
Molecular Formular: C23H31ClN2O
Molecular Mass: 386.95804
Monoisotopic Mass: 386.2124913
SMILES and InChIs

SMILES:
N1(C[C@H]([C@H](CC1)N(C)C)CCCO)Cc1ccc(c2ccc(cc2)Cl)cc1
Canonical SMILES:
OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1ccc(cc1)c1ccc(cc1)Cl
InChI:
InChI=1S/C23H31ClN2O/c1-25(2)23-13-14-26(17-21(23)4-3-15-27)16-18-5-7-19(8-6-18)20-9-11-22(24)12-10-20/h5-12,21,23,27H,3-4,13-17H2,1-2H3/t21-,23+/m1/s1
InChIKey:
BQAFNUKJJCJHAQ-GGAORHGYSA-N

Cite this record

CBID:340019 http://www.chembase.cn/molecule-340019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3R,4S)-1-{[4-(4-chlorophenyl)phenyl]methyl}-4-(dimethylamino)piperidin-3-yl]propan-1-ol
IUPAC Traditional name
3-[(3R,4S)-1-{[4-(4-chlorophenyl)phenyl]methyl}-4-(dimethylamino)piperidin-3-yl]propan-1-ol
Synonyms
3-[(3R*,4S*)-1-[(4'-chlorobiphenyl-4-yl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

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)
Log P 4.124501  Molar Refractivity 115.5399 cm3
Polarizability 46.39121 Å3 Polar Surface Area 26.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 16.78565  H Acceptors
H Donor LogD (pH = 5.5) -1.442729 
LogD (pH = 7.4) 0.8117721 
Log P 3.96  LOG S -4.39 
Polar Surface Area 26.71 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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