ethyl 4-benzyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 578597
• 分子式: C25H33NO4
• 平均质量: 411.53382
• 单一同位素质量: 411.24095854
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2cc(c(cc2)OC)OCC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(c(c1)OCC)OC)Cc1ccccc1
• InChI: InChI=1S/C25H33NO4/c1-4-29-23-17-21(11-12-22(23)28-3)19-26-15-13-25(14-16-26,24(27)30-5-2)18-20-9-7-6-8-10-20/h6-12,17H,4-5,13-16,18-19H2,1-3H3
• InChIKey: ASEYZTWSCZOPQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-benzyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-benzyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-benzyl-1-(3-ethoxy-4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3733084
• LogD (pH = 7.4): 4.1077943
• Log P: 4.6663074
• 摩尔折射率: 119.3723 cm^3
• 极化性: 46.778442 Å^3
• 极化表面积: 48.0 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: 5
• 质子供体: 0
• Log P: 4.83
• LOG S: -3.73
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5