4-benzyl-3-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 616961
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc(F)cnc2)CC1)Cc1ccccc1
• Canonical SMILES: Fc1cncc(c1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H20FN5O2/c21-17-10-16(11-22-12-17)19(27)25-8-6-15(7-9-25)18-23-24-20(28)26(18)13-14-4-2-1-3-5-14/h1-5,10-12,15H,6-9,13H2,(H,24,28)
• InChIKey: WTLMSASCZDVOAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-{1-[(5-fluoro-3-pyridinyl)carbonyl]-4-piperidinyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8809932
• LogD (pH = 7.4): 1.8806951
• Log P: 1.8810148
• 摩尔折射率: 101.4024 cm^3
• 极化性: 37.924812 Å^3
• 极化表面积: 77.9 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: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.1
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4