[1-(2-methoxypyridine-3-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 646753
• 分子式: C21H23F3N2O3
• 平均质量: 408.4141296
• 单一同位素质量: 408.16607727
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1cccnc1OC)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O3/c1-29-18-17(6-3-9-25-18)19(28)26-10-7-20(14-27,8-11-26)13-15-4-2-5-16(12-15)21(22,23)24/h2-6,9,12,27H,7-8,10-11,13-14H2,1H3
• InChIKey: HRLRIEHBDOLNGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methoxypyridine-3-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(2-methoxypyridine-3-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-[(2-methoxy-3-pyridinyl)carbonyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.0949135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1031704
• LogD (pH = 7.4): 3.1032336
• Log P: 3.1032343
• 摩尔折射率: 103.1597 cm^3
• 极化性: 38.188335 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4