ethyl 1-[(2-methoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 383957
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccccc1OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H31NO4/c1-4-29-23(26)24(17-19-8-7-10-21(16-19)27-2)12-14-25(15-13-24)18-20-9-5-6-11-22(20)28-3/h5-11,16H,4,12-15,17-18H2,1-3H3
• InChIKey: MVZKFDJVWINAQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-methoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-methoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(2-methoxybenzyl)-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9059236
• LogD (pH = 7.4): 3.6614785
• Log P: 4.3094997
• 摩尔折射率: 114.6237 cm^3
• 极化性: 44.933655 Å^3
• 极化表面积: 48.0 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: 4.48
• LOG S: -3.32
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5