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

• ChemBase编号: 646943
• 分子式: C24H26N6O
• 平均质量: 414.50284
• 单一同位素质量: 414.21680948
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(C(=O)Nc2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nc2c(n1C)cccc2)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H26N6O/c1-28-22-6-3-2-5-21(22)27-23(28)17-29-15-11-18(12-16-29)24(31)26-19-7-9-20(10-8-19)30-14-4-13-25-30/h2-10,13-14,18H,11-12,15-17H2,1H3,(H,26,31)
• InChIKey: LEDDATWHORJCSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.208531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1236113
• LogD (pH = 7.4): 2.7491958
• Log P: 3.0909743
• 摩尔折射率: 122.7558 cm^3
• 极化性: 47.9903 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.38
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5