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

• ChemBase编号: 458951
• 分子式: C24H29NO5
• 平均质量: 411.49076
• 单一同位素质量: 411.20457303
• SMILES: C1(C(=O)OCC)(CN(Cc2c3OCOc3ccc2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccc2c1OCO2)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H29NO5/c1-3-28-23(26)24(14-18-7-4-9-20(13-18)27-2)11-6-12-25(16-24)15-19-8-5-10-21-22(19)30-17-29-21/h4-5,7-10,13H,3,6,11-12,14-17H2,1-2H3
• InChIKey: FFEVATIZFAXHBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4805303
• LogD (pH = 7.4): 3.248433
• Log P: 4.2463117
• 摩尔折射率: 113.7734 cm^3
• 极化性: 44.878304 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: 4.92
• LOG S: -2.39
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5