ethyl 1-(1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]phenyl}piperidin-4-yl)piperidine-2-carboxylate

• ChemBase编号: 397702
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: N1(C(C(=O)OCC)CCCC1)C1CCN(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H35N3O5/c1-2-34-28(33)24-5-3-4-14-31(24)23-12-15-30(16-13-23)22-9-7-21(8-10-22)27(32)29-18-20-6-11-25-26(17-20)36-19-35-25/h6-11,17,23-24H,2-5,12-16,18-19H2,1H3,(H,29,32)
• InChIKey: CXAJBJHVPKTVBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]phenyl}piperidin-4-yl)piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-(1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]phenyl}piperidin-4-yl)piperidine-2-carboxylate
• 别名: ethyl 1'-(4-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}phenyl)-1,4'-bipiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.680732
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4750125
• LogD (pH = 7.4): 3.153575
• Log P: 3.5731266
• 摩尔折射率: 137.7819 cm^3
• 极化性: 52.979946 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.92
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6