6-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 696406
• 分子式: C20H26F3N3O2
• 平均质量: 397.4345496
• 单一同位素质量: 397.19771175
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCN1CCCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCCN1CCCC1
• InChI: InChI=1S/C20H26F3N3O2/c21-20(22,23)17-5-3-4-15(12-17)13-26-14-16(6-7-18(26)27)19(28)24-8-11-25-9-1-2-10-25/h3-5,12,16H,1-2,6-11,13-14H2,(H,24,28)
• InChIKey: QMNRCNFCHUPVFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 6-oxo-N-[2-(1-pyrrolidinyl)ethyl]-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.223545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9155832
• LogD (pH = 7.4): 0.84456426
• Log P: 1.9107845
• 摩尔折射率: 100.7068 cm^3
• 极化性: 37.824047 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.31
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6