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

• ChemBase编号: 676895
• 分子式: C20H22F3N3O2
• 平均质量: 393.4027896
• 单一同位素质量: 393.16641162
• SMILES: C(c1c(CC2(CCN(c3cc(C(=O)N)ccn3)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(c1)C(=O)N)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O2/c21-20(22,23)16-4-2-1-3-15(16)12-19(13-27)6-9-26(10-7-19)17-11-14(18(24)28)5-8-25-17/h1-5,8,11,27H,6-7,9-10,12-13H2,(H2,24,28)
• InChIKey: PBHLWTWCWOYNNY-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-4-carboxamide
• IUPAC传统名: 2-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]pyridine-4-carboxamide
• 别名: 2-{4-(hydroxymethyl)-4-[2-(trifluoromethyl)benzyl]piperidin-1-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.831951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8542087
• LogD (pH = 7.4): 2.9206758
• Log P: 2.9215975
• 摩尔折射率: 101.3317 cm^3
• 极化性: 36.793438 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: 2.52
• LOG S: -4.22
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 6