ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 480118
• 分子式: C25H31NO6
• 平均质量: 441.51674
• 单一同位素质量: 441.21513772
• SMILES: C1(CN(C(=O)COc2c(OC)cccc2)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)COc1ccccc1OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H31NO6/c1-4-31-24(28)25(16-19-9-7-10-20(15-19)29-2)13-8-14-26(18-25)23(27)17-32-22-12-6-5-11-21(22)30-3/h5-7,9-12,15H,4,8,13-14,16-18H2,1-3H3
• InChIKey: MBVVLLQFSZZQBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)-1-[(2-methoxyphenoxy)acetyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.572128
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.484732
• LogD (pH = 7.4): 3.484732
• Log P: 3.484732
• 摩尔折射率: 120.0904 cm^3
• 极化性: 47.149612 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.46
• LOG S: -3.65
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 6