1-(4-fluorophenyl)-4-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]butane-1,4-dione

• ChemBase编号: 618454
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: n1c([nH]nc1C)C1CN(C(=O)CCC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C18H21FN4O2/c1-12-20-18(22-21-12)14-3-2-10-23(11-14)17(25)9-8-16(24)13-4-6-15(19)7-5-13/h4-7,14H,2-3,8-11H2,1H3,(H,20,21,22)
• InChIKey: DQLBEGDNGIHUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 9.075905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8142215
• LogD (pH = 7.4): 1.805629
• Log P: 1.8144372
• 摩尔折射率: 92.7549 cm^3
• 极化性: 34.4331 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.83
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5