ethyl 1-(1H-indazole-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 749314
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1n[nH]c2c1cccc2)Cc1ccccc1C
• InChI: InChI=1S/C24H27N3O3/c1-3-30-23(29)24(15-18-10-5-4-9-17(18)2)13-8-14-27(16-24)22(28)21-19-11-6-7-12-20(19)25-26-21/h4-7,9-12H,3,8,13-16H2,1-2H3,(H,25,26)
• InChIKey: BFXCWPCAOILHAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-indazole-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1H-indazole-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(1H-indazol-3-ylcarbonyl)-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.197685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.35967
• LogD (pH = 7.4): 4.3590045
• Log P: 4.3596787
• 摩尔折射率: 116.5567 cm^3
• 极化性: 45.45554 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.83
• LOG S: -5.25
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4