1-[(3-fluorophenyl)methyl]-4-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperazine

• ChemBase编号: 379846
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: n1(c2cc(C(=O)N3CCN(Cc4cc(F)ccc4)CC3)ccn2)cnnc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C19H19FN6O/c20-17-3-1-2-15(10-17)12-24-6-8-25(9-7-24)19(27)16-4-5-21-18(11-16)26-13-22-23-14-26/h1-5,10-11,13-14H,6-9,12H2
• InChIKey: XQGWIIVEIXRUMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperazine
• 别名: 1-(3-fluorobenzyl)-4-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4394066
• LogD (pH = 7.4): 1.1420324
• Log P: 1.1650308
• 摩尔折射率: 112.1301 cm^3
• 极化性: 37.08998 Å^3
• 极化表面积: 67.15 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: 0
• Log P: -0.21
• LOG S: -3.0
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4