N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(trifluoromethyl)benzamide

• ChemBase编号: 674912
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C(c1c(C(=O)NCCN2C(CO)CCCC2)cccc1)(F)(F)F
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c17-16(18,19)14-7-2-1-6-13(14)15(23)20-8-10-21-9-4-3-5-12(21)11-22/h1-2,6-7,12,22H,3-5,8-11H2,(H,20,23)
• InChIKey: VUYWKVLAFZJAQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(trifluoromethyl)benzamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.111559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2793526
• LogD (pH = 7.4): 1.4818947
• Log P: 2.1640863
• 摩尔折射率: 82.1304 cm^3
• 极化性: 30.42224 Å^3
• 极化表面积: 52.57 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: 2.39
• LOG S: -3.65
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5