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

• ChemBase编号: 444210
• 分子式: C22H35NO4
• 平均质量: 377.5176
• 单一同位素质量: 377.25660861
• SMILES: N1(CCC(C(=O)OCC)(CC1)CCOC)C(CCc1ccc(cc1)OC)C
• Canonical SMILES: COCCC1(CCN(CC1)C(CCc1ccc(cc1)OC)C)C(=O)OCC
• InChI: InChI=1S/C22H35NO4/c1-5-27-21(24)22(14-17-25-3)12-15-23(16-13-22)18(2)6-7-19-8-10-20(26-4)11-9-19/h8-11,18H,5-7,12-17H2,1-4H3
• InChIKey: BJVAUATXAUCEDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-1-methylpropyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46919715
• LogD (pH = 7.4): 2.043576
• Log P: 3.6896198
• 摩尔折射率: 108.5202 cm^3
• 极化性: 42.645718 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -2.68
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7