ethyl 1-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(ethoxycarbonyl)-1H-pyrazol-5-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 315962
• 分子式: C23H29N3O6
• 平均质量: 443.49286
• 单一同位素质量: 443.20563566
• SMILES: c1(c(cnn1c1cc2c(OCCO2)cc1)C(=O)OCC)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCC(CC1)C(=O)OCC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H29N3O6/c1-3-29-22(27)16-7-9-25(10-8-16)15-19-18(23(28)30-4-2)14-24-26(19)17-5-6-20-21(13-17)32-12-11-31-20/h5-6,13-14,16H,3-4,7-12,15H2,1-2H3
• InChIKey: KCYOAIPDVXHZPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(ethoxycarbonyl)-1H-pyrazol-5-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(ethoxycarbonyl)pyrazol-3-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(ethoxycarbonyl)-1H-pyrazol-5-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5957127
• LogD (pH = 7.4): 2.343437
• Log P: 2.3696923
• 摩尔折射率: 118.4708 cm^3
• 极化性: 46.14907 Å^3
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.19
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 5