1-cyclopentyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 413611
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(CC(C(=O)NCc2n(cnc2)CC(C)C)CCC1=O)C1CCCC1
• Canonical SMILES: CC(Cn1cncc1CNC(=O)C1CCC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)11-22-13-20-9-17(22)10-21-19(25)15-7-8-18(24)23(12-15)16-5-3-4-6-16/h9,13-16H,3-8,10-12H2,1-2H3,(H,21,25)
• InChIKey: CLXVAQBLQVHTPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.512337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.757421
• LogD (pH = 7.4): 1.2001753
• Log P: 1.2327062
• 摩尔折射率: 97.0594 cm^3
• 极化性: 37.494057 Å^3
• 极化表面积: 67.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.44
• 极化表面积: 67.23 Å^2