4-{[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 396196
• 分子式: C19H20FNO3
• 平均质量: 329.3654032
• 单一同位素质量: 329.14272173
• SMILES: N1(C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H20FNO3/c20-16-7-5-14(6-8-16)17-9-10-21(12-18(17)22)11-13-1-3-15(4-2-13)19(23)24/h1-8,17-18,22H,9-12H2,(H,23,24)/t17-,18+/m0/s1
• InChIKey: MPLRDWPYKHAFLN-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}benzoic acid
• 别名: 4-{[(3S*,4S*)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.666085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25767636
• LogD (pH = 7.4): 0.24702057
• Log P: 0.26081115
• 摩尔折射率: 90.1434 cm^3
• 极化性: 34.29624 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.53
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4