2-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 382720
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)COCC)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(c(c1)COCC)OC
• InChI: InChI=1S/C24H35N3O3/c1-4-30-18-21-14-20(8-9-24(21)29-3)15-26-11-12-27(23(17-26)10-13-28)16-22-7-5-6-19(2)25-22/h5-9,14,23,28H,4,10-13,15-18H2,1-3H3
• InChIKey: UNHYGHZDKIOUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-[3-(ethoxymethyl)-4-methoxybenzyl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14714223
• LogD (pH = 7.4): 1.5711309
• Log P: 1.9859431
• 摩尔折射率: 120.7826 cm^3
• 极化性: 47.19149 Å^3
• 极化表面积: 58.06 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: 1
• Log P: 3.0
• LOG S: -1.71
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 7