N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-4-methylpiperidine-4-carboxamide

• ChemBase编号: 477369
• 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)C1(CCNCC1)C)(F)(F)F
• Canonical SMILES: O=C(C1(C)CCNCC1)NCc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C15H18ClF3N2O/c1-14(4-6-20-7-5-14)13(22)21-9-10-8-11(15(17,18)19)2-3-12(10)16/h2-3,8,20H,4-7,9H2,1H3,(H,21,22)
• InChIKey: URTPSDQJRHPRLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.196898
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.16556947
• LogD (pH = 7.4): 0.4390587
• Log P: 3.0593462
• 摩尔折射率: 79.6863 cm^3
• 极化性: 30.072166 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.96
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4