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

• ChemBase编号: 697348
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(CC(C(=O)N(Cc2nc3c([nH]2)cc(c(c3)C)C)C)CCC1=O)C1CC1
• Canonical SMILES: CN(C(=O)C1CCC(=O)N(C1)C1CC1)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C20H26N4O2/c1-12-8-16-17(9-13(12)2)22-18(21-16)11-23(3)20(26)14-4-7-19(25)24(10-14)15-5-6-15/h8-9,14-15H,4-7,10-11H2,1-3H3,(H,21,22)
• InChIKey: XWDBTJPJLZLROC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.949425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3081654
• LogD (pH = 7.4): 1.6761245
• Log P: 1.684002
• 摩尔折射率: 99.6008 cm^3
• 极化性: 39.38135 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: 1.78
• LOG S: -3.35
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4