1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-3-(3-fluorophenyl)propan-1-one

• ChemBase ID: 489886
• Molecular Formular: C19H29FN2O2
• Molecular Mass: 336.4441632
• Monoisotopic Mass: 336.2213064
• SMILES: N1(C(=O)CCc2cc(F)ccc2)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C19H29FN2O2/c1-21(2)18-10-11-22(14-16(18)6-4-12-23)19(24)9-8-15-5-3-7-17(20)13-15/h3,5,7,13,16,18,23H,4,6,8-12,14H2,1-2H3/t16-,18+/m1/s1
• InChIKey: RVOVIVDWAFWJRM-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-3-(3-fluorophenyl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-3-(3-fluorophenyl)propan-1-one
• Synonyms: 3-{(3R*,4S*)-4-(dimethylamino)-1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6562427
• LogD (pH = 7.4): -0.6941136
• Log P: 1.7972627
• Molar Refractivity: 94.7968 cm^3
• Polarizability: 36.54897 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -3.27
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7