ethyl 1-(benzylcarbamoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 332414
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)NCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C25H32N2O3/c1-2-30-23(28)25(15-9-14-21-10-5-3-6-11-21)16-18-27(19-17-25)24(29)26-20-22-12-7-4-8-13-22/h3-8,10-13H,2,9,14-20H2,1H3,(H,26,29)
• InChIKey: ZVHMQDPTDGBTQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(benzylcarbamoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(benzylcarbamoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(benzylamino)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.201295
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6310043
• LogD (pH = 7.4): 4.6310043
• Log P: 4.6310043
• 摩尔折射率: 118.7439 cm^3
• 极化性: 46.16663 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.85
• LOG S: -7.1
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7