1-methyl-3-[4-(thian-4-yl)piperazine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 345484
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1cc2ccccc2n(c1=O)C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H25N3O2S/c1-21-18-5-3-2-4-15(18)14-17(19(21)24)20(25)23-10-8-22(9-11-23)16-6-12-26-13-7-16/h2-5,14,16H,6-13H2,1H3
• InChIKey: WZVSOIJLTNRBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[4-(thian-4-yl)piperazine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-[4-(thian-4-yl)piperazine-1-carbonyl]quinolin-2-one
• 别名: 1-methyl-3-{[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): -0.9886633
• LogD (pH = 7.4): 0.7625874
• Log P: 1.3886409
• 摩尔折射率: 106.5882 cm^3
• 极化性: 40.744457 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