methyl 1-[3-(4-methoxyphenyl)-3-phenylpropanoyl]piperidine-4-carboxylate

• ChemBase编号: 662902
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: C(=O)(N1CCC(C(=O)OC)CC1)CC(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N1CCC(CC1)C(=O)OC
• InChI: InChI=1S/C23H27NO4/c1-27-20-10-8-18(9-11-20)21(17-6-4-3-5-7-17)16-22(25)24-14-12-19(13-15-24)23(26)28-2/h3-11,19,21H,12-16H2,1-2H3
• InChIKey: KJMOHIDNMQLWAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[3-(4-methoxyphenyl)-3-phenylpropanoyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[3-(4-methoxyphenyl)-3-phenylpropanoyl]piperidine-4-carboxylate
• 别名: methyl 1-[3-(4-methoxyphenyl)-3-phenylpropanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1781287
• LogD (pH = 7.4): 3.1781287
• Log P: 3.1781287
• 摩尔折射率: 107.84 cm^3
• 极化性: 42.095394 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.82
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5