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

• ChemBase编号: 697573
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(C(CN(Cc2cc(cc(c2)C)C)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C22H31N3O/c1-17-11-18(2)13-20(12-17)14-24-8-9-25(22(16-24)7-10-26)15-21-6-4-5-19(3)23-21/h4-6,11-13,22,26H,7-10,14-16H2,1-3H3
• InChIKey: PZGDWAJYJDCPOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22160953
• LogD (pH = 7.4): 2.0456655
• Log P: 2.9378724
• 摩尔折射率: 108.0861 cm^3
• 极化性: 42.021133 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -2.13
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6