2-methyl-4-(4-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 490769
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: n1c(C2CCN(Cc3ccc(CCC(O)(C)C)cc3)CC2)ccnc1C
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H31N3O/c1-17-23-13-9-21(24-17)20-10-14-25(15-11-20)16-19-6-4-18(5-7-19)8-12-22(2,3)26/h4-7,9,13,20,26H,8,10-12,14-16H2,1-3H3
• InChIKey: JTOAJHKQAZBERH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol

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): 0.23624504
• LogD (pH = 7.4): 1.9469057
• Log P: 3.4046192
• 摩尔折射率: 107.506 cm^3
• 极化性: 41.430687 Å^3
• 极化表面积: 49.25 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: 1.93
• LOG S: -2.42
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6