ethyl 1-[(3,4-dimethoxyphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 382254
• 分子式: C23H34N2O6
• 平均质量: 434.52586
• 单一同位素质量: 434.24168682
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccc(c(c1)OC)OC)CC1CCCCO1
• InChI: InChI=1S/C23H34N2O6/c1-4-30-21(26)23(16-18-7-5-6-14-31-18)10-12-25(13-11-23)22(27)24-17-8-9-19(28-2)20(15-17)29-3/h8-9,15,18H,4-7,10-14,16H2,1-3H3,(H,24,27)
• InChIKey: XMENQJBVQYWBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3,4-dimethoxyphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3,4-dimethoxyphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(3,4-dimethoxyphenyl)amino]carbonyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.580294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7023969
• LogD (pH = 7.4): 2.7023966
• Log P: 2.7023969
• 摩尔折射率: 117.8112 cm^3
• 极化性: 45.366257 Å^3
• 极化表面积: 86.33 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: 2.27
• LOG S: -4.94
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 4