ethyl 1-[(2-methoxyphenyl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 746422
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)Nc1c(OC)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C25H32N2O4/c1-3-31-23(28)25(15-9-12-20-10-5-4-6-11-20)16-18-27(19-17-25)24(29)26-21-13-7-8-14-22(21)30-2/h4-8,10-11,13-14H,3,9,12,15-19H2,1-2H3,(H,26,29)
• InChIKey: VAKSOZDEAIHMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-methoxyphenyl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-methoxyphenyl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(2-methoxyphenyl)amino]carbonyl}-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.884873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7664285
• LogD (pH = 7.4): 4.766415
• Log P: 4.7664285
• 摩尔折射率: 122.1529 cm^3
• 极化性: 46.831924 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 4.34
• LOG S: -6.65
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6