N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-2-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 497073
• 分子式: C16H20ClF3N2O
• 平均质量: 348.7910096
• 单一同位素质量: 348.12162561
• SMILES: C(c1cc(c(cc1)Cl)CNC(=O)CC1CCN(CC1)C)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)CC(=O)NCc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H20ClF3N2O/c1-22-6-4-11(5-7-22)8-15(23)21-10-12-9-13(16(18,19)20)2-3-14(12)17/h2-3,9,11H,4-8,10H2,1H3,(H,21,23)
• InChIKey: GXLVHAAJPLCXOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.392784
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -8.398407E-4
• LogD (pH = 7.4): 1.6806921
• Log P: 3.0749812
• 摩尔折射率: 85.0551 cm^3
• 极化性: 31.88712 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.18
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5