ethyl 1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}piperidine-3-carboxylate

• ChemBase编号: 725242
• 分子式: C20H23N3O6
• 平均质量: 401.41312
• 单一同位素质量: 401.15868547
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O6/c1-2-26-20(25)13-4-3-7-23(10-13)19(24)16-8-14(21-22-16)11-27-15-5-6-17-18(9-15)29-12-28-17/h5-6,8-9,13H,2-4,7,10-12H2,1H3,(H,21,22)
• InChIKey: GXGUEDVKLYVEDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 1-({5-[(1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.0833025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8030168
• LogD (pH = 7.4): 1.8021516
• Log P: 1.8030291
• 摩尔折射率: 102.711 cm^3
• 极化性: 39.4328 Å^3
• 极化表面积: 102.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.08
• 极化表面积: 102.98 Å^2
• 可自由旋转的化学键: 5