ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 528047
• 分子式: C25H29NO6
• 平均质量: 439.50086
• 单一同位素质量: 439.19948765
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H29NO6/c1-2-29-24(28)25(12-15-30-20-6-4-3-5-7-20)10-13-26(14-11-25)23(27)19-8-9-21-22(18-19)32-17-16-31-21/h3-9,18H,2,10-17H2,1H3
• InChIKey: DTFYBUZURYEPHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2582393
• LogD (pH = 7.4): 3.2582395
• Log P: 3.2582395
• 摩尔折射率: 119.0774 cm^3
• 极化性: 46.21396 Å^3
• 极化表面积: 74.3 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: 0
• Log P: 3.65
• LOG S: -4.65
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 6