N-{[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase编号: 752039
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c1(C(=O)N2CC(CNC(=O)c3ccc(cc3)c3ccccc3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C24H26N4O2/c1-27-22(13-14-26-27)24(30)28-15-5-6-18(17-28)16-25-23(29)21-11-9-20(10-12-21)19-7-3-2-4-8-19/h2-4,7-14,18H,5-6,15-17H2,1H3,(H,25,29)
• InChIKey: DDLASKSGMLPLPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC传统名: N-{[1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• 别名: N-({1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.915753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6526659
• LogD (pH = 7.4): 2.6526809
• Log P: 2.652681
• 摩尔折射率: 129.0622 cm^3
• 极化性: 45.433426 Å^3
• 极化表面积: 67.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -6.36
• 极化表面积: 67.23 Å^2