7-fluoro-4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 621019
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: C(=O)(C1c2c(NC(=O)C1)cc(cc2)F)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C1Nc2cc(F)ccc2C(C1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H21FN4O2/c1-23-9-6-21-18(23)12-4-7-24(8-5-12)19(26)15-11-17(25)22-16-10-13(20)2-3-14(15)16/h2-3,6,9-10,12,15H,4-5,7-8,11H2,1H3,(H,22,25)
• InChIKey: QULBBMPEWLHAMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3245576
• LogD (pH = 7.4): 0.9878137
• Log P: 1.0204477
• 摩尔折射率: 96.3462 cm^3
• 极化性: 35.72814 Å^3
• 极化表面积: 67.23 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: 1.11
• LOG S: -2.75
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2