[5-({1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 637644
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(c(nnc1CO)CC1CCN(Cc2cc(c(cc2)C)C)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H28N4O/c1-14-4-5-17(10-15(14)2)12-23-8-6-16(7-9-23)11-18-20-21-19(13-24)22(18)3/h4-5,10,16,24H,6-9,11-13H2,1-3H3
• InChIKey: JYDXSYAKCKWHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [5-({1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-1,2,4-triazol-3-yl]methanol
• 别名: (5-{[1-(3,4-dimethylbenzyl)piperidin-4-yl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.839794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2733963
• LogD (pH = 7.4): 0.27242798
• Log P: 1.9734248
• 摩尔折射率: 99.7057 cm^3
• 极化性: 37.212963 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.79
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5