1-methyl-4-[4-(thian-4-yl)piperazine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 386817
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(C(=O)N2CCN(CC2)C2CCSCC2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H25N3O2S/c1-21-18-5-3-2-4-16(18)17(14-19(21)24)20(25)23-10-8-22(9-11-23)15-6-12-26-13-7-15/h2-5,14-15H,6-13H2,1H3
• InChIKey: GTGURRQIFPPCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(thian-4-yl)piperazine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-4-[4-(thian-4-yl)piperazine-1-carbonyl]quinolin-2-one
• 别名: 1-methyl-4-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.036971
• LogD (pH = 7.4): 0.7053173
• Log P: 1.292485
• 摩尔折射率: 106.5131 cm^3
• 极化性: 40.73907 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.63
• LOG S: -3.3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2