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

• ChemBase编号: 387708
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: n1nc(cn1CC1CN(Cc2nc(c[nH]2)C)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C14H22N6O/c1-11-5-15-14(16-11)9-19-4-2-3-12(6-19)7-20-8-13(10-21)17-18-20/h5,8,12,21H,2-4,6-7,9-10H2,1H3,(H,15,16)
• InChIKey: REAKOCXNSVUGLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.65349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0846896
• LogD (pH = 7.4): -0.57687
• Log P: -0.32614452
• 摩尔折射率: 91.2683 cm^3
• 极化性: 30.518976 Å^3
• 极化表面积: 82.86 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: 5
• 质子供体: 2
• Log P: -0.59
• LOG S: -1.11
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5