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

• ChemBase编号: 446750
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(c(nnc1CO)C1CCN(Cc2ccc(c3ccccc3)cc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-25-21(16-27)23-24-22(25)20-11-13-26(14-12-20)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,20,27H,11-16H2,1H3
• InChIKey: UZWOMVDQIQPJEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.833872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72395045
• LogD (pH = 7.4): 0.9261796
• Log P: 2.405206
• 摩尔折射率: 110.1844 cm^3
• 极化性: 42.826534 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: 2.63
• LOG S: -3.08
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5