1-cycloheptyl-N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 711767
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(CC(C(=O)N(Cc2ncc[nH]2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C18H28N4O2/c1-21(13-16-19-10-11-20-16)18(24)14-8-9-17(23)22(12-14)15-6-4-2-3-5-7-15/h10-11,14-15H,2-9,12-13H2,1H3,(H,19,20)
• InChIKey: VWYWKQHUUYYAKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40031832
• LogD (pH = 7.4): 1.0059837
• Log P: 1.0307057
• 摩尔折射率: 91.9667 cm^3
• 极化性: 35.73718 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.51
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4