N-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethyl]-4-(trifluoromethyl)benzamide

• ChemBase编号: 334262
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C(c1ccc(C(=O)NCCC2(CCN(CC2)C)O)cc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)(O)CCNC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c1-21-10-7-15(23,8-11-21)6-9-20-14(22)12-2-4-13(5-3-12)16(17,18)19/h2-5,23H,6-11H2,1H3,(H,20,22)
• InChIKey: QJSDPAFYBXZOST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethyl]-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethyl]-4-(trifluoromethyl)benzamide
• 别名: N-[2-(4-hydroxy-1-methyl-4-piperidinyl)ethyl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.401301
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8278728
• LogD (pH = 7.4): -0.14523876
• Log P: 1.2458432
• 摩尔折射率: 82.5052 cm^3
• 极化性: 30.420996 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.9
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4