ethyl 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 389768
• 分子式: C25H31NO6
• 平均质量: 441.51674
• 单一同位素质量: 441.21513772
• SMILES: c12c(OCO2)cc(cc1OC)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C25H31NO6/c1-3-29-24(27)25(11-14-30-20-7-5-4-6-8-20)9-12-26(13-10-25)17-19-15-21(28-2)23-22(16-19)31-18-32-23/h4-8,15-16H,3,9-14,17-18H2,1-2H3
• InChIKey: FZZITNVNCBBRBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9227904
• LogD (pH = 7.4): 3.533771
• Log P: 3.8540735
• 摩尔折射率: 120.021 cm^3
• 极化性: 47.408073 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.41
• LOG S: -3.0
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 7