ethyl 4-[(4-methoxyphenyl)methyl]-1-(2-phenoxypropanoyl)piperidine-4-carboxylate

• ChemBase编号: 516177
• 分子式: C25H31NO5
• 平均质量: 425.51734
• 单一同位素质量: 425.2202231
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)C(Oc1ccccc1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C(Oc1ccccc1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H31NO5/c1-4-30-24(28)25(18-20-10-12-21(29-3)13-11-20)14-16-26(17-15-25)23(27)19(2)31-22-8-6-5-7-9-22/h5-13,19H,4,14-18H2,1-3H3
• InChIKey: IKUXBPCBBNNFIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(2-phenoxypropanoyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(2-phenoxypropanoyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-(2-phenoxypropanoyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 17.29212
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.05526
• LogD (pH = 7.4): 4.05526
• Log P: 4.05526
• 摩尔折射率: 118.2751 cm^3
• 极化性: 46.46067 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.08
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6