ethyl 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 501754
• 分子式: C24H29NO5
• 平均质量: 411.49076
• 单一同位素质量: 411.20457303
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2c3OCOc3ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc2c1OCO2)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H29NO5/c1-3-28-23(26)24(15-18-6-4-8-20(14-18)27-2)10-12-25(13-11-24)16-19-7-5-9-21-22(19)30-17-29-21/h4-9,14H,3,10-13,15-17H2,1-2H3
• InChIKey: ACYIFJVISTZKDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9824258
• LogD (pH = 7.4): 3.664259
• Log P: 4.0904045
• 摩尔折射率: 113.9274 cm^3
• 极化性: 44.87831 Å^3
• 极化表面积: 57.23 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: 4.13
• LOG S: -2.74
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5