2-methyl-4-(4-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 842362
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(n(cnn1)C)C1CN(Cc2ccc(CCC(O)(C)C)cc2)CCC1
• Canonical SMILES: Cn1cnnc1C1CCCN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N4O/c1-20(2,25)11-10-16-6-8-17(9-7-16)13-24-12-4-5-18(14-24)19-22-21-15-23(19)3/h6-9,15,18,25H,4-5,10-14H2,1-3H3
• InChIKey: VMEYCPOKCOBGNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]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): -0.97165716
• LogD (pH = 7.4): 0.57898587
• Log P: 2.2711031
• 摩尔折射率: 103.9802 cm^3
• 极化性: 39.135086 Å^3
• 极化表面积: 54.18 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: 1.87
• LOG S: -2.29
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6