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

• ChemBase编号: 724455
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)C1CCN(C(=O)C2CCC2)CC1)C
• Canonical SMILES: O=C(N(Cc1nc2c(n1C)cccc2)C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C21H28N4O2/c1-23(14-19-22-17-8-3-4-9-18(17)24(19)2)20(26)16-10-12-25(13-11-16)21(27)15-6-5-7-15/h3-4,8-9,15-16H,5-7,10-14H2,1-2H3
• InChIKey: GCDNLVSSWBBTLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5692034
• LogD (pH = 7.4): 1.6612021
• Log P: 1.6625227
• 摩尔折射率: 104.0038 cm^3
• 极化性: 41.30161 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 2.1
• LOG S: -3.68
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4