N-(cyclopropylmethyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 662839
• 分子式: C18H21F3N2O2
• 平均质量: 354.3667496
• 单一同位素质量: 354.15551258
• SMILES: N1(C(=O)CCC(C(=O)NCC2CC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCC1CC1
• InChI: InChI=1S/C18H21F3N2O2/c19-18(20,21)15-3-1-2-13(8-15)10-23-11-14(6-7-16(23)24)17(25)22-9-12-4-5-12/h1-3,8,12,14H,4-7,9-11H2,(H,22,25)
• InChIKey: UTVBQJYFKJMOJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-(cyclopropylmethyl)-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.09818
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2669194
• LogD (pH = 7.4): 2.2669196
• Log P: 2.2669196
• 摩尔折射率: 87.0887 cm^3
• 极化性: 32.657524 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.04
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5