2-methyl-4-(4-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 596134
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(c2ncccc2C)CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H31N3O/c1-18-5-4-12-23-21(18)25-15-13-24(14-16-25)17-20-8-6-19(7-9-20)10-11-22(2,3)26/h4-9,12,26H,10-11,13-17H2,1-3H3
• InChIKey: KDAFCLDTAZYWBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.631632
• LogD (pH = 7.4): 3.6897488
• Log P: 4.2061205
• 摩尔折射率: 109.576 cm^3
• 极化性: 41.70451 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.5
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6