N-{3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}-4-fluorobenzamide

• ChemBase编号: 823287
• 分子式: C19H24FN5O3
• 平均质量: 389.4239632
• 单一同位素质量: 389.18631787
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCNC(=O)c2ccc(cc2)F)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)C1CCN(CC1)C(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN5O3/c1-2-25-17(22-23-19(25)28)13-8-11-24(12-9-13)16(26)7-10-21-18(27)14-3-5-15(20)6-4-14/h3-6,13H,2,7-12H2,1H3,(H,21,27)(H,23,28)
• InChIKey: QPXHXIKYOGOYGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.509654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.86274743
• LogD (pH = 7.4): 0.86243975
• Log P: 0.86275166
• 摩尔折射率: 101.1982 cm^3
• 极化性: 37.867344 Å^3
• 极化表面积: 94.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.1
• 极化表面积: 100.09 Å^2