6-fluoro-4-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 571954
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: C1(C(=O)N2CCN(c3ccncc3)CC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCN(CC1)c1ccncc1)F
• InChI: InChI=1S/C19H19FN4O2/c20-13-1-2-17-15(11-13)16(12-18(25)22-17)19(26)24-9-7-23(8-10-24)14-3-5-21-6-4-14/h1-6,11,16H,7-10,12H2,(H,22,25)
• InChIKey: BZOJDSMJYUUJFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06011145
• LogD (pH = 7.4): 0.20841987
• Log P: 1.0430422
• 摩尔折射率: 96.6495 cm^3
• 极化性: 35.540413 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.66
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2