3-[(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase ID: 578570
• Molecular Formular: C17H26ClFN2O
• Molecular Mass: 328.8525432
• Monoisotopic Mass: 328.17176936
• SMILES: N1(C[C@H]([C@H](CC1)N(C)C)CCCO)Cc1cc(c(cc1)F)Cl
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H26ClFN2O/c1-20(2)17-7-8-21(12-14(17)4-3-9-22)11-13-5-6-16(19)15(18)10-13/h5-6,10,14,17,22H,3-4,7-9,11-12H2,1-2H3/t14-,17+/m1/s1
• InChIKey: AWPDBNXKLYDSPW-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(3-chloro-4-fluorobenzyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6262684
• LogD (pH = 7.4): -0.24009761
• Log P: 2.6199777
• Molar Refractivity: 90.6201 cm^3
• Polarizability: 35.07585 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -2.63
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6