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

• ChemBase编号: 460282
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(C(NC(=O)C2CCN(C(=O)C3CCCC3)CC2)C2CC2)n(ccn1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C20H30N4O2/c1-23-13-10-21-18(23)17(14-6-7-14)22-19(25)15-8-11-24(12-9-15)20(26)16-4-2-3-5-16/h10,13-17H,2-9,11-12H2,1H3,(H,22,25)
• InChIKey: XLLCNZQZIXGNJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.115599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9646187
• LogD (pH = 7.4): 1.4563503
• Log P: 1.4712206
• 摩尔折射率: 99.4397 cm^3
• 极化性: 38.60981 Å^3
• 极化表面积: 67.23 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: 0.95
• LOG S: -2.62
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5