1-cycloheptyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 458133
• 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(ccn2)CC)CCC1=O)C1CCCCCC1
• Canonical SMILES: CCn1ccnc1CNC(=O)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C19H30N4O2/c1-2-22-12-11-20-17(22)13-21-19(25)15-9-10-18(24)23(14-15)16-7-5-3-4-6-8-16/h11-12,15-16H,2-10,13-14H2,1H3,(H,21,25)
• InChIKey: CKVYAMQERIECEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[(1-ethylimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.683518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8499543
• LogD (pH = 7.4): 1.3706311
• Log P: 1.3875136
• 摩尔折射率: 96.7153 cm^3
• 极化性: 37.49493 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.69
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4