N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide

• ChemBase编号: 840396
• 分子式: C19H21FN4O2S
• 平均质量: 388.4590432
• 单一同位素质量: 388.13692515
• SMILES: C(=O)(N1CCN(Cc2sccc2)CC1)Nc1c2NC(=O)CCc2cc(c1)F
• Canonical SMILES: O=C1CCc2c(N1)c(cc(c2)F)NC(=O)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H21FN4O2S/c20-14-10-13-3-4-17(25)22-18(13)16(11-14)21-19(26)24-7-5-23(6-8-24)12-15-2-1-9-27-15/h1-2,9-11H,3-8,12H2,(H,21,26)(H,22,25)
• InChIKey: IDDRKWYAPRAUGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
• 别名: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-4-(2-thienylmethyl)piperazine-1-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.92
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.0904107
• LogD (pH = 7.4): 2.3781655
• Log P: 2.4953117
• 摩尔折射率: 105.288 cm^3
• 极化性: 38.47301 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.860219
• 质子受体: 3