1-cyclobutanecarbonyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 770708
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)C1CCN(C(=O)C2CCC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NC(c1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C21H28N4O2/c1-13-6-7-17-18(12-13)24-19(23-17)14(2)22-20(26)15-8-10-25(11-9-15)21(27)16-4-3-5-16/h6-7,12,14-16H,3-5,8-11H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: FZOODXBZINTIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.664731
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0529702
• LogD (pH = 7.4): 2.2931035
• Log P: 2.2973561
• 摩尔折射率: 103.7455 cm^3
• 极化性: 41.302753 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.08
• LOG S: -3.66
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4