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

• ChemBase编号: 617113
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1c([nH]cc1C)C(NC(=O)C1CCN(C(=O)C2CC2)CC1)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C17H26N4O2/c1-3-14(15-18-10-11(2)19-15)20-16(22)12-6-8-21(9-7-12)17(23)13-4-5-13/h10,12-14H,3-9H2,1-2H3,(H,18,19)(H,20,22)
• InChIKey: RZUJCRBZNFDWQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.136219
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.008114505
• LogD (pH = 7.4): 0.5721291
• Log P: 0.5885305
• 摩尔折射率: 87.2631 cm^3
• 极化性: 33.82571 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.21
• LOG S: -3.01
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5