1-cyclopentyl-N-{[1-(dimethylamino)cyclohexyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 349510
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: N1(CC(C(=O)NCC2(N(C)C)CCCCC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C20H35N3O2/c1-22(2)20(12-6-3-7-13-20)15-21-19(25)16-10-11-18(24)23(14-16)17-8-4-5-9-17/h16-17H,3-15H2,1-2H3,(H,21,25)
• InChIKey: VDSDDLVUYSMXEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{[1-(dimethylamino)cyclohexyl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{[1-(dimethylamino)cyclohexyl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{[1-(dimethylamino)cyclohexyl]methyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.987742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3974919
• LogD (pH = 7.4): -0.090986475
• Log P: 1.9804065
• 摩尔折射率: 99.8965 cm^3
• 极化性: 39.32225 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -2.59
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4