ethyl 1-{[2-(methoxycarbonyl)phenyl]carbamoyl}-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 783305
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCc1ccccc1)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C25H30N2O5/c1-3-32-23(29)25(14-13-19-9-5-4-6-10-19)15-17-27(18-16-25)24(30)26-21-12-8-7-11-20(21)22(28)31-2/h4-12H,3,13-18H2,1-2H3,(H,26,30)
• InChIKey: WYSWHNVLVXKFGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.813637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.133008
• LogD (pH = 7.4): 5.1329923
• Log P: 5.133008
• 摩尔折射率: 123.114 cm^3
• 极化性: 46.97715 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.61
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6