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

• ChemBase编号: 573942
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3nc([nH]c3cc2)C)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C18H22N6O2/c1-12-19-16-3-2-14(8-17(16)20-12)18(26)23-6-4-13(5-7-23)9-24-10-15(11-25)21-22-24/h2-3,8,10,13,25H,4-7,9,11H2,1H3,(H,19,20)
• InChIKey: WYSAPAHBUPZVFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.195578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.029908257
• LogD (pH = 7.4): 0.30699027
• Log P: 0.31215072
• 摩尔折射率: 108.1741 cm^3
• 极化性: 37.47354 Å^3
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.71
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4