(3S,4S)-4-(4-fluorophenyl)-1-(2-methylpyridine-3-carbonyl)piperidin-3-ol

• ChemBase编号: 482014
• 分子式: C18H19FN2O2
• 平均质量: 314.3540632
• 单一同位素质量: 314.14305608
• SMILES: C(=O)(N1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)c1c(nccc1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1cccnc1C
• InChI: InChI=1S/C18H19FN2O2/c1-12-15(3-2-9-20-12)18(23)21-10-8-16(17(22)11-21)13-4-6-14(19)7-5-13/h2-7,9,16-17,22H,8,10-11H2,1H3/t16-,17+/m0/s1
• InChIKey: NPTVCVBOTOFXBL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-(2-methylpyridine-3-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-(2-methylpyridine-3-carbonyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-[(2-methylpyridin-3-yl)carbonyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.47237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5573536
• LogD (pH = 7.4): 1.601285
• Log P: 1.6018772
• 摩尔折射率: 85.6509 cm^3
• 极化性: 32.395035 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.06
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2