N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1-methylpiperidine-2-carboxamide

• ChemBase编号: 484819
• 分子式: C15H18ClF3N2O
• 平均质量: 334.7644296
• 单一同位素质量: 334.10597555
• SMILES: C(c1cc(c(cc1)Cl)CNC(=O)C1N(C)CCCC1)(F)(F)F
• Canonical SMILES: CN1CCCCC1C(=O)NCc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C15H18ClF3N2O/c1-21-7-3-2-4-13(21)14(22)20-9-10-8-11(15(17,18)19)5-6-12(10)16/h5-6,8,13H,2-4,7,9H2,1H3,(H,20,22)
• InChIKey: JGGJARRKZJGUFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.994769
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.252458
• LogD (pH = 7.4): 2.9317799
• Log P: 3.353575
• 摩尔折射率: 80.07 cm^3
• 极化性: 30.072166 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.96
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4