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

• ChemBase ID: 358146
• Molecular Formular: C17H24ClFN2O2
• Molecular Mass: 342.8360632
• Monoisotopic Mass: 342.15103392
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H24ClFN2O2/c1-20(2)16-7-8-21(11-13(16)4-3-9-22)17(23)12-5-6-15(19)14(18)10-12/h5-6,10,13,16,22H,3-4,7-9,11H2,1-2H3/t13-,16+/m1/s1
• InChIKey: BBHZCBHXBLKJAK-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(3-chloro-4-fluorobenzoyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(3-chloro-4-fluorobenzoyl)-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): -1.4769304
• LogD (pH = 7.4): -0.51478887
• Log P: 1.9765732
• Molar Refractivity: 90.9492 cm^3
• Polarizability: 34.59526 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.45
• LOG S: -2.94
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5