6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 544238
• 分子式: C22H28F3N3O3
• 平均质量: 439.4712296
• 单一同位素质量: 439.20827643
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ccc(C(F)(F)F)cc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O3/c23-22(24,25)18-7-4-16(5-8-18)10-11-26-21(31)17-6-9-20(30)28(15-17)14-2-13-27-12-1-3-19(27)29/h4-5,7-8,17H,1-3,6,9-15H2,(H,26,31)
• InChIKey: WNPMWIDAIIIMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide
• 别名: 6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.123358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.307505
• LogD (pH = 7.4): 1.3075051
• Log P: 1.3075052
• 摩尔折射率: 109.9527 cm^3
• 极化性: 41.251423 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.73
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8