7-fluoro-2-methyl-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 847319
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCC(CC1)c1nnc[nH]1)C
• InChI: InChI=1S/C18H18FN5O/c1-11-8-15(14-3-2-13(19)9-16(14)22-11)18(25)24-6-4-12(5-7-24)17-20-10-21-23-17/h2-3,8-10,12H,4-7H2,1H3,(H,20,21,23)
• InChIKey: NHFZYWMYVXZGQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-{[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}quinoline

理论计算性质

JChem

• Acid pKa: 9.889376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0154198
• LogD (pH = 7.4): 1.0155256
• Log P: 1.0168102
• 摩尔折射率: 93.0669 cm^3
• 极化性: 35.213974 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.28
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2