4-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidine-1-carbonyl]-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 733053
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)N(C)C)CCCO)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C20H26FN3O3/c1-23(2)18-7-8-24(12-13(18)4-3-9-25)20(27)16-11-19(26)22-17-10-14(21)5-6-15(16)17/h5-6,10-11,13,18,25H,3-4,7-9,12H2,1-2H3,(H,22,26)/t13-,18+/m1/s1
• InChIKey: ATZWXSAUHLIVFB-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidine-1-carbonyl]-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidine-1-carbonyl]-7-fluoro-1H-quinolin-2-one
• 别名: 4-{[(3R*,4S*)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]carbonyl}-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.989114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6235743
• LogD (pH = 7.4): -1.6614269
• Log P: 0.8299294
• 摩尔折射率: 104.1086 cm^3
• 极化性: 38.717903 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.53
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 5