ethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 368090
• 分子式: C25H33NO5
• 平均质量: 427.53322
• 单一同位素质量: 427.23587316
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(c(c1)OC)OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H33NO5/c1-5-31-24(27)25(17-19-7-6-8-21(15-19)28-2)11-13-26(14-12-25)18-20-9-10-22(29-3)23(16-20)30-4/h6-10,15-16H,5,11-14,17-18H2,1-4H3
• InChIKey: MDIXUDJWURYUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(3,4-dimethoxybenzyl)-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): 1.8826226
• LogD (pH = 7.4): 3.611562
• Log P: 4.1518283
• 摩尔折射率: 121.0869 cm^3
• 极化性: 47.449696 Å^3
• 极化表面积: 57.23 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: 6
• 质子供体: 0
• Log P: 4.22
• LOG S: -2.99
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5