N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 679195
• 分子式: C16H21ClF3N3O
• 平均质量: 363.8056496
• 单一同位素质量: 363.13252465
• SMILES: C(c1cc(c(cc1)Cl)CNC(=O)CN(C1CCNCC1)C)(F)(F)F
• Canonical SMILES: O=C(CN(C1CCNCC1)C)NCc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H21ClF3N3O/c1-23(13-4-6-21-7-5-13)10-15(24)22-9-11-8-12(16(18,19)20)2-3-14(11)17/h2-3,8,13,21H,4-7,9-10H2,1H3,(H,22,24)
• InChIKey: HTQWYOOLLZJYMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC传统名: N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-2-[methyl(piperidin-4-yl)amino]acetamide
• 别名: N~1~-[2-chloro-5-(trifluoromethyl)benzyl]-N~2~-methyl-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 13.1979
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3853257
• LogD (pH = 7.4): -0.8169167
• Log P: 1.9350107
• 摩尔折射率: 88.3391 cm^3
• 极化性: 33.413944 Å^3
• 极化表面积: 44.37 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: 2.5
• LOG S: -3.99
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6