1-[2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 363770
• 分子式: C27H28F3N3O2
• 平均质量: 483.5253296
• 单一同位素质量: 483.21336181
• SMILES: c1(c(nc(c2c(C)cccc2)cc1)N(C)C)C(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: O=C(c1ccc(nc1N(C)C)c1ccccc1C)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C27H28F3N3O2/c1-18-7-4-5-10-21(18)23-12-11-22(24(31-23)32(2)3)25(34)33-15-13-26(35,14-16-33)19-8-6-9-20(17-19)27(28,29)30/h4-12,17,35H,13-16H2,1-3H3
• InChIKey: VGMXKIBRTDJTDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-{[2-(dimethylamino)-6-(2-methylphenyl)-3-pyridinyl]carbonyl}-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1118307
• LogD (pH = 7.4): 5.1462564
• Log P: 5.146714
• 摩尔折射率: 131.5206 cm^3
• 极化性: 49.412655 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.75
• LOG S: -8.28
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3