ethyl 4-(oxan-2-ylmethyl)-1-(phenylcarbamoyl)piperidine-4-carboxylate

• ChemBase编号: 323602
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)Nc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C21H30N2O4/c1-2-26-19(24)21(16-18-10-6-7-15-27-18)11-13-23(14-12-21)20(25)22-17-8-4-3-5-9-17/h3-5,8-9,18H,2,6-7,10-16H2,1H3,(H,22,25)
• InChIKey: KFQAWJJFOOWHJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(oxan-2-ylmethyl)-1-(phenylcarbamoyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(oxan-2-ylmethyl)-1-(phenylcarbamoyl)piperidine-4-carboxylate
• 别名: ethyl 1-(anilinocarbonyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 摩尔折射率: 104.8848 cm^3
• 极化性: 40.295208 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.4244585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0177395
• LogD (pH = 7.4): 3.017739
• Log P: 3.0177395

Provided by Chembridge

• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.15