N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase编号: 513835
• 分子式: C18H23FN8O
• 平均质量: 386.4266232
• 单一同位素质量: 386.19788562
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H23FN8O/c1-12-4-6-26(7-5-12)10-17-23-24-25-27(17)11-18(28)20-9-16-21-14-3-2-13(19)8-15(14)22-16/h2-3,8,12H,4-7,9-11H2,1H3,(H,20,28)(H,21,22)
• InChIKey: ROZFDWBCSRYNQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 11.459224
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.45168513
• LogD (pH = 7.4): 0.58276594
• Log P: 0.6259766
• 摩尔折射率: 113.9649 cm^3
• 极化性: 39.414642 Å^3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.54
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 6