1-cycloheptyl-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 673181
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(CC(C(=O)N(Cc2nc3c([nH]2)ccc(c3)C)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)C1CCC(=O)N(C1)C1CCCCCC1)C
• InChI: InChI=1S/C23H32N4O2/c1-16-9-11-19-20(13-16)25-21(24-19)15-26(2)23(29)17-10-12-22(28)27(14-17)18-7-5-3-4-6-8-18/h9,11,13,17-18H,3-8,10,12,14-15H2,1-2H3,(H,24,25)
• InChIKey: QHPFVNYZMMQFTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.739725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6768486
• LogD (pH = 7.4): 2.9439418
• Log P: 2.9488552
• 摩尔折射率: 112.9636 cm^3
• 极化性: 44.988647 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: 3.57
• LOG S: -4.85
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4