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

• ChemBase编号: 557115
• 分子式: C22H29F3N2O2
• 平均质量: 410.4730696
• 单一同位素质量: 410.21811284
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCC1CCCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCCCC1CCCC1
• InChI: InChI=1S/C22H29F3N2O2/c23-22(24,25)19-9-3-7-17(13-19)14-27-15-18(10-11-20(27)28)21(29)26-12-4-8-16-5-1-2-6-16/h3,7,9,13,16,18H,1-2,4-6,8,10-12,14-15H2,(H,26,29)
• InChIKey: YJJYJFNSMCUACL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361987
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9672406
• LogD (pH = 7.4): 3.9672406
• Log P: 3.9672406
• 摩尔折射率: 105.5697 cm^3
• 极化性: 39.942493 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.85
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7