4-[4-({4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 836752
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1(c(nnc1CO)C1CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H32N4O2/c1-21(2,27)11-8-16-4-6-17(7-5-16)14-25-12-9-18(10-13-25)20-23-22-19(15-26)24(20)3/h4-7,18,26-27H,8-15H2,1-3H3
• InChIKey: KYZFIKWGQKHINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[4-({4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-[4-({4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)phenyl]-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 13.821835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6362258
• LogD (pH = 7.4): 0.054852128
• Log P: 1.4210124
• 摩尔折射率: 110.2771 cm^3
• 极化性: 41.590816 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -1.96
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 7