1-cyclobutanecarbonyl-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 679268
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-24-18-8-3-2-7-17(18)23-19(24)9-12-22-20(26)15-10-13-25(14-11-15)21(27)16-5-4-6-16/h2-3,7-8,15-16H,4-6,9-14H2,1H3,(H,22,26)
• InChIKey: TVMDICLNLNBFQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.793701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5006268
• LogD (pH = 7.4): 1.6730982
• Log P: 1.6758593
• 摩尔折射率: 103.8065 cm^3
• 极化性: 41.302494 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: 1.96
• LOG S: -3.56
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5