1-cyclopentanecarbonyl-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 847226
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)N(CCCc2n(ccn2)C)C)CC1
• Canonical SMILES: O=C(N(CCCc1nccn1C)C)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C20H32N4O2/c1-22-15-11-21-18(22)8-5-12-23(2)19(25)17-9-13-24(14-10-17)20(26)16-6-3-4-7-16/h11,15-17H,3-10,12-14H2,1-2H3
• InChIKey: OSAIUKXPTVZKNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4944742
• LogD (pH = 7.4): 1.1894858
• Log P: 1.2280371
• 摩尔折射率: 102.1035 cm^3
• 极化性: 39.334538 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.62
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6