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

• ChemBase编号: 691914
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: C(=O)(C1c2c(NC(=O)C1)cc(cc2)F)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: O=C1Nc2cc(F)ccc2C(C1)C(=O)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C19H19FN4O3/c20-12-1-2-13-14(8-18(26)23-16(13)7-12)19(27)24-5-3-11(4-6-24)15-9-17(25)22-10-21-15/h1-2,7,9-11,14H,3-6,8H2,(H,23,26)(H,21,22,25)
• InChIKey: UWQJCLAFYCHMIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-fluoro-4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-fluoro-4-{[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.712609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2909262
• LogD (pH = 7.4): 1.2909081
• Log P: 1.290929
• 摩尔折射率: 97.6042 cm^3
• 极化性: 36.013443 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.36
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 2