(3S,4S)-1-[3-(3-fluorophenyl)benzoyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 667412
• 分子式: C19H20FNO3
• 平均质量: 329.3654032
• 单一同位素质量: 329.14272173
• SMILES: N1(C(=O)c2cc(c3cc(F)ccc3)ccc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C19H20FNO3/c1-19(24)8-9-21(12-17(19)22)18(23)15-6-2-4-13(10-15)14-5-3-7-16(20)11-14/h2-7,10-11,17,22,24H,8-9,12H2,1H3/t17-,19-/m0/s1
• InChIKey: NDRWGOOHTCRXEY-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-(3-fluorophenyl)benzoyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[3-(3-fluorophenyl)benzoyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(3'-fluorobiphenyl-3-yl)carbonyl]-4-methylpiperidine-3,4-diol

理论计算性质

Provided by Chembridge

• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.97

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.46609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.969507
• LogD (pH = 7.4): 1.9695067
• Log P: 1.9695071
• 摩尔折射率: 89.742 cm^3
• 极化性: 35.313236 Å^3
• 极化表面积: 60.77 Å^2