ethyl 1-[(3-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate

• ChemBase编号: 853141
• 分子式: C28H34N2O6
• 平均质量: 494.57936
• 单一同位素质量: 494.24168682
• SMILES: N1(C(C(=O)OCC)CCCC1)Cc1cc(OC2CCN(C(=O)c3cc4c(OCO4)cc3)CC2)ccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H34N2O6/c1-2-33-28(32)24-8-3-4-13-30(24)18-20-6-5-7-23(16-20)36-22-11-14-29(15-12-22)27(31)21-9-10-25-26(17-21)35-19-34-25/h5-7,9-10,16-17,22,24H,2-4,8,11-15,18-19H2,1H3
• InChIKey: NZJINUZWENPSKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[(3-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• 别名: ethyl 1-(3-{[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]oxy}benzyl)-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3829377
• LogD (pH = 7.4): 3.464704
• Log P: 3.5310874
• 摩尔折射率: 134.7132 cm^3
• 极化性: 52.524773 Å^3
• 极化表面积: 77.54 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: 7
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.21
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 6