2-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 818506
• 分子式: C20H22F3N3O2
• 平均质量: 393.4027896
• 单一同位素质量: 393.16641162
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1ncccc1C(=O)N)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O2/c21-20(22,23)16-6-2-1-4-14(16)12-19(13-27)7-10-26(11-8-19)18-15(17(24)28)5-3-9-25-18/h1-6,9,27H,7-8,10-13H2,(H2,24,28)
• InChIKey: ZFYQDGSXJUXTPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]pyridine-3-carboxamide
• 别名: 2-{4-(hydroxymethyl)-4-[2-(trifluoromethyl)benzyl]piperidin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.729254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7717726
• LogD (pH = 7.4): 2.91932
• Log P: 2.9215975
• 摩尔折射率: 101.3317 cm^3
• 极化性: 36.79487 Å^3
• 极化表面积: 79.45 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: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.13
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 6