1-cyclobutanecarbonyl-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 864154
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N(Cc2ncc[nH]2)C)CC1
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C16H24N4O2/c1-19(11-14-17-7-8-18-14)15(21)13-5-9-20(10-6-13)16(22)12-3-2-4-12/h7-8,12-13H,2-6,9-11H2,1H3,(H,17,18)
• InChIKey: PNQPSADFOZQVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-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): -0.5962692
• LogD (pH = 7.4): 0.009396375
• Log P: 0.0341184
• 摩尔折射率: 83.1514 cm^3
• 极化性: 32.06451 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: -0.26
• LOG S: -2.51
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4