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

• ChemBase编号: 698679
• 分子式: C23H32N2O6
• 平均质量: 432.50998
• 单一同位素质量: 432.22603675
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccccc1C(=O)OC)CC1CCCCO1
• InChI: InChI=1S/C23H32N2O6/c1-3-30-21(27)23(16-17-8-6-7-15-31-17)11-13-25(14-12-23)22(28)24-19-10-5-4-9-18(19)20(26)29-2/h4-5,9-10,17H,3,6-8,11-16H2,1-2H3,(H,24,28)
• InChIKey: YOWCMSYHRJVTRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.813637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6712162
• LogD (pH = 7.4): 3.6712005
• Log P: 3.6712165
• 摩尔折射率: 116.9101 cm^3
• 极化性: 44.757717 Å^3
• 极化表面积: 94.17 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: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.57
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 5