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

• ChemBase编号: 739103
• 分子式: C24H29NO4
• 平均质量: 395.49136
• 单一同位素质量: 395.20965841
• SMILES: C(=O)(N1CCC(C(=O)OCC)CC1)CC(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)CC(c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C24H29NO4/c1-3-29-24(27)20-13-15-25(16-14-20)23(26)17-22(18-7-5-4-6-8-18)19-9-11-21(28-2)12-10-19/h4-12,20,22H,3,13-17H2,1-2H3
• InChIKey: HPSBWSOLJOLPJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(4-methoxyphenyl)-3-phenylpropanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[3-(4-methoxyphenyl)-3-phenylpropanoyl]piperidine-4-carboxylate
• 别名: ethyl 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): 3.5349367
• LogD (pH = 7.4): 3.5349367
• Log P: 3.5349367
• 摩尔折射率: 112.5886 cm^3
• 极化性: 43.937134 Å^3
• 极化表面积: 55.84 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: 2.82
• LOG S: -5.4
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5