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

• ChemBase编号: 680844
• 分子式: C17H20FN7O
• 平均质量: 357.3854032
• 单一同位素质量: 357.17133652
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N1CC(Cn2nnc(c2)CN)CCC1
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)c1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C17H20FN7O/c18-12-3-4-14-15(6-12)21-16(20-14)17(26)24-5-1-2-11(8-24)9-25-10-13(7-19)22-23-25/h3-4,6,10-11H,1-2,5,7-9,19H2,(H,20,21)
• InChIKey: CLZDYAXSGWDGOL-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)methanamine
• IUPAC传统名: (1-{[1-(5-fluoro-3H-1,3-benzodiazole-2-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanamine
• 别名: 1-[1-({1-[(6-fluoro-1H-benzimidazol-2-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• Acid pKa: 8.627213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9222152
• LogD (pH = 7.4): -0.29297256
• Log P: 0.07775924
• 摩尔折射率: 104.9857 cm^3
• 极化性: 36.38974 Å^3
• 极化表面积: 105.72 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: -2.73
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 4