ethyl 4-(2-phenoxyethyl)-1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 351241
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C24H31N3O4/c1-2-30-23(29)24(14-17-31-18-8-4-3-5-9-18)12-15-27(16-13-24)22(28)21-19-10-6-7-11-20(19)25-26-21/h3-5,8-9H,2,6-7,10-17H2,1H3,(H,25,26)
• InChIKey: BWZGXNPDLIZUPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenoxyethyl)-1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenoxyethyl)-1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.3357525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2953594
• LogD (pH = 7.4): 3.2954118
• Log P: 3.2954621
• 摩尔折射率: 118.7433 cm^3
• 极化性: 45.198864 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: 3.33
• LOG S: -6.08
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 6