ethyl 1-(benzylcarbamoyl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 454592
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCc1ccccc1)NCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-2-29-22(27)24(14-13-20-9-5-3-6-10-20)15-17-26(18-16-24)23(28)25-19-21-11-7-4-8-12-21/h3-12H,2,13-19H2,1H3,(H,25,28)
• InChIKey: WYMMORDUNUGZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(benzylcarbamoyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(benzylcarbamoyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(benzylamino)carbonyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.189915
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1864357
• LogD (pH = 7.4): 4.1864357
• Log P: 4.1864357
• 摩尔折射率: 114.1429 cm^3
• 极化性: 44.39993 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.32
• LOG S: -6.4
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6