ethyl 1-[(2-ethylphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 543861
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)Nc1c(CC)cccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccccc1CC)CC1CCCCO1
• InChI: InChI=1S/C23H34N2O4/c1-3-18-9-5-6-11-20(18)24-22(27)25-14-12-23(13-15-25,21(26)28-4-2)17-19-10-7-8-16-29-19/h5-6,9,11,19H,3-4,7-8,10,12-17H2,1-2H3,(H,24,27)
• InChIKey: NCGYZSSYEOVSIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-ethylphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-ethylphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(2-ethylphenyl)amino]carbonyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.5366335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9757295
• LogD (pH = 7.4): 3.9757292
• Log P: 3.9757295
• 摩尔折射率: 114.527 cm^3
• 极化性: 43.89571 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.87
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4