N-(2-{1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-4-fluorobenzamide

• ChemBase编号: 454538
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: n1c(nn(c1CCNC(=O)c1ccc(cc1)F)CC)CC1CCN(CC1)C
• Canonical SMILES: CCn1nc(nc1CCNC(=O)c1ccc(cc1)F)CC1CCN(CC1)C
• InChI: InChI=1S/C20H28FN5O/c1-3-26-19(8-11-22-20(27)16-4-6-17(21)7-5-16)23-18(24-26)14-15-9-12-25(2)13-10-15/h4-7,15H,3,8-14H2,1-2H3,(H,22,27)
• InChIKey: GINJEZPZYQQUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-4-fluorobenzamide
• IUPAC传统名: N-(2-{2-ethyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl}ethyl)-4-fluorobenzamide
• 别名: N-(2-{1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.761338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8207895
• LogD (pH = 7.4): 0.86619484
• Log P: 2.3938713
• 摩尔折射率: 116.6404 cm^3
• 极化性: 39.248753 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.25
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7