N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 321391
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(C(=O)c1cc(C2CNCCC2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)C1CCCNC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-27(16-21-15-25-26-22(21)17-7-3-2-4-8-17)23(28)19-10-5-9-18(13-19)20-11-6-12-24-14-20/h2-5,7-10,13,15,20,24H,6,11-12,14,16H2,1H3,(H,25,26)
• InChIKey: ZOEFUNUKMCXKNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(piperidin-3-yl)benzamide
• 别名: N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.470785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.29981366
• LogD (pH = 7.4): 1.0432844
• Log P: 3.5159898
• 摩尔折射率: 113.338 cm^3
• 极化性: 44.159473 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.11
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5