ethyl 4-(2-methoxyethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidine-4-carboxylate

• ChemBase编号: 608073
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: N1(c2ccc(cc2)OC)CCC(N2CCC(C(=O)OCC)(CC2)CCOC)CC1
• Canonical SMILES: COCCC1(CCN(CC1)C1CCN(CC1)c1ccc(cc1)OC)C(=O)OCC
• InChI: InChI=1S/C23H36N2O4/c1-4-29-22(26)23(13-18-27-2)11-16-25(17-12-23)20-9-14-24(15-10-20)19-5-7-21(28-3)8-6-19/h5-8,20H,4,9-18H2,1-3H3
• InChIKey: LNBSSQNEHXKRIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1'-(4-methoxyphenyl)-1,4'-bipiperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47229305
• LogD (pH = 7.4): 1.1748935
• Log P: 2.733268
• 摩尔折射率: 116.0824 cm^3
• 极化性: 44.976887 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.23
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5