ethyl 1-{[4-(methoxycarbonyl)phenyl]methyl}-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 854551
• 分子式: C25H31NO5
• 平均质量: 425.51734
• 单一同位素质量: 425.2202231
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(cc1)C(=O)OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H31NO5/c1-4-31-24(28)25(17-20-6-5-7-22(16-20)29-2)12-14-26(15-13-25)18-19-8-10-21(11-9-19)23(27)30-3/h5-11,16H,4,12-15,17-18H2,1-3H3
• InChIKey: QICMPVLVTRSTFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0250864
• LogD (pH = 7.4): 3.7866087
• Log P: 4.470648
• 摩尔折射率: 120.1858 cm^3
• 极化性: 46.831997 Å^3
• 极化表面积: 65.07 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: 4.53
• LOG S: -3.77
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6