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

• ChemBase编号: 327515
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(C(CN(Cc2c(cc(cc2)C)C)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(cc1C)C
• InChI: InChI=1S/C22H31N3O/c1-17-7-8-20(18(2)13-17)14-24-10-11-25(22(16-24)9-12-26)15-21-6-4-5-19(3)23-21/h4-8,13,22,26H,9-12,14-16H2,1-3H3
• InChIKey: KBRWDVRVBNBAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,4-dimethylphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,4-dimethylphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-(2,4-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): 0.18308842
• LogD (pH = 7.4): 2.0058396
• Log P: 2.9378724
• 摩尔折射率: 108.0861 cm^3
• 极化性: 42.021324 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: 3.73
• LOG S: -2.58
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6