2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 590066
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(CN(Cc2nc(ccc2)C)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cccc(n1)C
• InChI: InChI=1S/C22H31N3O3/c1-17-5-4-6-19(23-17)15-24-8-9-25(20(16-24)7-10-26)14-18-11-21(27-2)13-22(12-18)28-3/h4-6,11-13,20,26H,7-10,14-16H2,1-3H3
• InChIKey: VWAQXOLNEGRISL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,5-dimethoxybenzyl)-4-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41136938
• LogD (pH = 7.4): 1.2563785
• Log P: 1.5956872
• 摩尔折射率: 110.9301 cm^3
• 极化性: 43.495148 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: 2.79
• LOG S: -2.2
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 6