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

• ChemBase编号: 753793
• 分子式: C24H26N6O
• 平均质量: 414.50284
• 单一同位素质量: 414.21680948
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CN(Cc3[nH]nc(c3)C)CCC2)cc1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H26N6O/c1-16-13-20(29-28-16)15-30-12-4-5-18(14-30)24(31)25-19-10-8-17(9-11-19)23-26-21-6-2-3-7-22(21)27-23/h2-3,6-11,13,18H,4-5,12,14-15H2,1H3,(H,25,31)(H,26,27)(H,28,29)
• InChIKey: IQFVZEAIOKMHBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5193405
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.75950813
• LogD (pH = 7.4): 2.6515734
• Log P: 3.2445464
• 摩尔折射率: 133.2744 cm^3
• 极化性: 47.984795 Å^3
• 极化表面积: 89.7 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: 4
• 质子供体: 3
• Log P: 3.86
• LOG S: -5.56
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5