ethyl 4-[(3-methoxyphenyl)methyl]-1-(1-phenylpiperidin-4-yl)piperidine-4-carboxylate

• ChemBase编号: 690866
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(C2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CCN(CC1)c1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H36N2O3/c1-3-32-26(30)27(21-22-8-7-11-25(20-22)31-2)14-18-29(19-15-27)24-12-16-28(17-13-24)23-9-5-4-6-10-23/h4-11,20,24H,3,12-19,21H2,1-2H3
• InChIKey: SPVHKSUWMSMRNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-(1-phenylpiperidin-4-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-(1-phenylpiperidin-4-yl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-1'-phenyl-1,4'-bipiperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4307579
• LogD (pH = 7.4): 3.012605
• Log P: 4.660624
• 摩尔折射率: 129.4975 cm^3
• 极化性: 50.205643 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.69
• LOG S: -4.84
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5