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

• ChemBase编号: 344209
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(C(NC(=O)C2CCN(C(=O)C3CC3)CC2)C(C)C)n(ccn1)C
• Canonical SMILES: CC(C(c1nccn1C)NC(=O)C1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C18H28N4O2/c1-12(2)15(16-19-8-11-21(16)3)20-17(23)13-6-9-22(10-7-13)18(24)14-4-5-14/h8,11-15H,4-7,9-10H2,1-3H3,(H,20,23)
• InChIKey: GNLMDVNOWRAVBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.136904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53896093
• LogD (pH = 7.4): 1.0309238
• Log P: 1.0458091
• 摩尔折射率: 92.0399 cm^3
• 极化性: 35.65744 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: 0.34
• LOG S: -3.23
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5