ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 344950
• 分子式: C25H31NO5
• 平均质量: 425.51734
• 单一同位素质量: 425.2202231
• SMILES: C1(C(=O)OCC)(CCN(Cc2cc3c(OCCO3)cc2)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H31NO5/c1-2-28-24(27)25(12-15-29-21-6-4-3-5-7-21)10-13-26(14-11-25)19-20-8-9-22-23(18-20)31-17-16-30-22/h3-9,18H,2,10-17,19H2,1H3
• InChIKey: SCDIWFUXVDYCEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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): 1.7186724
• LogD (pH = 7.4): 3.4244883
• Log P: 3.9016438
• 摩尔折射率: 118.7483 cm^3
• 极化性: 46.724014 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.78
• LOG S: -3.77
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7