1-[1-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase编号: 850788
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(Cn2nnc(c2)C(O)C)CC1
• Canonical SMILES: CC(c1nnn(c1)CC1CCN(CC1)Cc1nc2c(n1C)cccc2)O
• InChI: InChI=1S/C19H26N6O/c1-14(26)17-12-25(22-21-17)11-15-7-9-24(10-8-15)13-19-20-16-5-3-4-6-18(16)23(19)2/h3-6,12,14-15,26H,7-11,13H2,1-2H3
• InChIKey: WVBRSSHKZKNQBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC传统名: 1-[1-({1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]ethanol
• 别名: 1-[1-({1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 13.818934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39079088
• LogD (pH = 7.4): 1.2826433
• Log P: 1.6980971
• 摩尔折射率: 112.1219 cm^3
• 极化性: 39.83494 Å^3
• 极化表面积: 72.0 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: 1
• Log P: 0.65
• LOG S: -1.33
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5