N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 374654
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1n(c2c(c1CNC(=O)c1cc(C3CNCCC3)ccc1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(=O)c1cccc(c1)C1CCCNC1)nn2C
• InChI: InChI=1S/C22H26N4O/c1-15-8-9-21-19(11-15)20(25-26(21)2)14-24-22(27)17-6-3-5-16(12-17)18-7-4-10-23-13-18/h3,5-6,8-9,11-12,18,23H,4,7,10,13-14H2,1-2H3,(H,24,27)
• InChIKey: XAZAJNILIRGDTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.798582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.21945421
• LogD (pH = 7.4): 0.52297753
• Log P: 2.9966853
• 摩尔折射率: 119.7398 cm^3
• 极化性: 42.38382 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 3.45
• LOG S: -4.79
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4