6-fluoro-4-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 317861
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: C1(C(=O)N2CCC(n3cnnc3)CC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCC(CC1)n1cnnc1)F
• InChI: InChI=1S/C17H18FN5O2/c18-11-1-2-15-13(7-11)14(8-16(24)21-15)17(25)22-5-3-12(4-6-22)23-9-19-20-10-23/h1-2,7,9-10,12,14H,3-6,8H2,(H,21,24)
• InChIKey: GKGPOSPUMOXARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[4-(4H-1,2,4-triazol-4-yl)-1-piperidinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5231501
• LogD (pH = 7.4): -0.52289176
• Log P: -0.5228883
• 摩尔折射率: 91.8465 cm^3
• 极化性: 33.139828 Å^3
• 极化表面积: 80.12 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: 0.23
• LOG S: -3.21
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 2