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

• ChemBase编号: 439599
• 分子式: C19H24FN3O2S
• 平均质量: 377.4761632
• 单一同位素质量: 377.15732624
• SMILES: C1(C(=O)N2CCN(CC2)C2CCSCC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C(C1CC(=O)Nc2c1cc(F)cc2)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H24FN3O2S/c20-13-1-2-17-15(11-13)16(12-18(24)21-17)19(25)23-7-5-22(6-8-23)14-3-9-26-10-4-14/h1-2,11,14,16H,3-10,12H2,(H,21,24)
• InChIKey: FCSHGVMYNJIWSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0466195
• LogD (pH = 7.4): 0.68224
• Log P: 1.2222546
• 摩尔折射率: 102.761 cm^3
• 极化性: 38.76106 Å^3
• 极化表面积: 52.65 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: 1.8
• LOG S: -3.49
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2