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

• ChemBase编号: 496036
• 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)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccc(cc1)C(=O)OC)CC1CCCCO1
• InChI: InChI=1S/C23H32N2O6/c1-3-30-21(27)23(16-19-6-4-5-15-31-19)11-13-25(14-12-23)22(28)24-18-9-7-17(8-10-18)20(26)29-2/h7-10,19H,3-6,11-16H2,1-2H3,(H,24,28)
• InChIKey: JYBDBDIAORQVFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.648975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0212164
• LogD (pH = 7.4): 3.0212142
• Log P: 3.0212164
• 摩尔折射率: 116.9101 cm^3
• 极化性: 44.755802 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: -5.75
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 5