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

• ChemBase编号: 521848
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(CN(Cc2c(c(OC)ccc2)OC)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C22H31N3O3/c1-17-6-4-8-19(23-17)15-25-12-11-24(16-20(25)10-13-26)14-18-7-5-9-21(27-2)22(18)28-3/h4-9,20,26H,10-16H2,1-3H3
• InChIKey: QLAJYEBXDJUBQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,3-dimethoxyphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,3-dimethoxyphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-(2,3-dimethoxybenzyl)-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): -0.31473833
• LogD (pH = 7.4): 1.3065524
• Log P: 1.5956872
• 摩尔折射率: 110.9301 cm^3
• 极化性: 43.496883 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -1.33
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 6