ethyl 4-(2-phenoxyethyl)-1-(1-phenylpiperidin-4-yl)piperidine-4-carboxylate

• ChemBase编号: 562179
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: N1(CCC(N2CCC(C(=O)OCC)(CC2)CCOc2ccccc2)CC1)c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H36N2O3/c1-2-31-26(30)27(17-22-32-25-11-7-4-8-12-25)15-20-29(21-16-27)24-13-18-28(19-14-24)23-9-5-3-6-10-23/h3-12,24H,2,13-22H2,1H3
• InChIKey: NBOGDBPXCDNASB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-(1-phenylpiperidin-4-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenoxyethyl)-1-(1-phenylpiperidin-4-yl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenoxyethyl)-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): 1.393663
• LogD (pH = 7.4): 3.0141344
• Log P: 4.5819645
• 摩尔折射率: 129.1279 cm^3
• 极化性: 50.20839 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.98
• LOG S: -5.37
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7