(1-{[1-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 669495
• 分子式: C17H19FN6O2
• 平均质量: 358.3701632
• 单一同位素质量: 358.1553521
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N1CC(Cn2nnc(c2)CO)CCC1
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)C(=O)c1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C17H19FN6O2/c18-12-3-4-14-15(6-12)20-16(19-14)17(26)23-5-1-2-11(7-23)8-24-9-13(10-25)21-22-24/h3-4,6,9,11,25H,1-2,5,7-8,10H2,(H,19,20)
• InChIKey: AOJCLRMDVPWGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(5-fluoro-3H-1,3-benzodiazole-2-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: [1-({1-[(6-fluoro-1H-benzimidazol-2-yl)carbonyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 8.394363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7501824
• LogD (pH = 7.4): 0.71433645
• Log P: 0.75088954
• 摩尔折射率: 103.3282 cm^3
• 极化性: 35.51581 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: -0.45
• LOG S: -2.74
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4