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

• ChemBase编号: 608158
• 分子式: C21H26F3N3O3
• 平均质量: 425.4446496
• 单一同位素质量: 425.19262637
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCN1C(=O)CCCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCCN1CCCCC1=O
• InChI: InChI=1S/C21H26F3N3O3/c22-21(23,24)17-5-3-4-15(12-17)13-27-14-16(7-8-19(27)29)20(30)25-9-11-26-10-2-1-6-18(26)28/h3-5,12,16H,1-2,6-11,13-14H2,(H,25,30)
• InChIKey: KRVDHBQKDTVHJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.160922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4034528
• LogD (pH = 7.4): 1.4034529
• Log P: 1.403453
• 摩尔折射率: 104.9333 cm^3
• 极化性: 39.43115 Å^3
• 极化表面积: 69.72 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: 2.14
• LOG S: -3.59
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6