ethyl 1-(1H-indazole-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 847043
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(C(=O)OCC)(CCOc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1n[nH]c2c1cccc2)CCOc1ccccc1
• InChI: InChI=1S/C24H27N3O4/c1-2-30-23(29)24(14-16-31-18-9-4-3-5-10-18)13-8-15-27(17-24)22(28)21-19-11-6-7-12-20(19)25-26-21/h3-7,9-12H,2,8,13-17H2,1H3,(H,25,26)
• InChIKey: MQYKODBZYVZRAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-indazole-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1H-indazole-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-(1H-indazol-3-ylcarbonyl)-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.197695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6099179
• LogD (pH = 7.4): 3.609252
• Log P: 3.6099265
• 摩尔折射率: 117.6091 cm^3
• 极化性: 46.207294 Å^3
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.59
• LOG S: -5.14
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 6