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

• ChemBase编号: 413589
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(N2CCC(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H35N3O5/c1-2-34-28(33)22-9-13-30(14-10-22)24-11-15-31(16-12-24)23-6-4-21(5-7-23)27(32)29-18-20-3-8-25-26(17-20)36-19-35-25/h3-8,17,22,24H,2,9-16,18-19H2,1H3,(H,29,32)
• InChIKey: ANSIXSBCQYQIOF-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-4-carboxylate
• IUPAC传统名: ethyl 1-(1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]phenyl}piperidin-4-yl)piperidine-4-carboxylate
• 别名: ethyl 1'-(4-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}phenyl)-1,4'-bipiperidine-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.680733
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.016995253
• LogD (pH = 7.4): 1.6374574
• Log P: 3.1059315
• 摩尔折射率: 138.1919 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: 3.13
• LOG S: -6.22
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6