2-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-[(2-methylphenyl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 673651
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2cc(c(cc2)OC)COCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc(c(c1)COCC)OC
• InChI: InChI=1S/C25H36N2O3/c1-4-30-19-23-15-21(9-10-25(23)29-3)16-26-12-13-27(24(18-26)11-14-28)17-22-8-6-5-7-20(22)2/h5-10,15,24,28H,4,11-14,16-19H2,1-3H3
• InChIKey: NZYMIKFQMFWQBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-[(2-methylphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-[(2-methylphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[4-[3-(ethoxymethyl)-4-methoxybenzyl]-1-(2-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5595695
• LogD (pH = 7.4): 2.294275
• Log P: 3.504195
• 摩尔折射率: 123.9114 cm^3
• 极化性: 48.10251 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.45
• LOG S: -1.68
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7