2-{4-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 378134
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: N1(C(CN(Cc2c(c(c(cc2)OC)C)OC)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C22H37N3O3/c1-17-21(27-3)6-5-18(22(17)28-4)15-24-12-13-25(20(16-24)9-14-26)19-7-10-23(2)11-8-19/h5-6,19-20,26H,7-16H2,1-4H3
• InChIKey: BFHBWEHIUZOWNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.761122
• LogD (pH = 7.4): -0.6849303
• Log P: 1.4162719
• 摩尔折射率: 114.8974 cm^3
• 极化性: 44.80985 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -0.37
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5