5-methyl-1-(3-methylphenyl)-4-[2-(methylsulfanyl)pyridine-3-carbonyl]piperazin-2-one

• ChemBase编号: 794089
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: N1(C(=O)c2c(nccc2)SC)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: CSc1ncccc1C(=O)N1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C19H21N3O2S/c1-13-6-4-7-15(10-13)22-11-14(2)21(12-17(22)23)19(24)16-8-5-9-20-18(16)25-3/h4-10,14H,11-12H2,1-3H3
• InChIKey: NJGLNIXWFZVTLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(3-methylphenyl)-4-[2-(methylsulfanyl)pyridine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-(3-methylphenyl)-4-[2-(methylsulfanyl)pyridine-3-carbonyl]piperazin-2-one
• 别名: 5-methyl-1-(3-methylphenyl)-4-{[2-(methylthio)-3-pyridinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.279852
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8107905
• LogD (pH = 7.4): 2.8110597
• Log P: 2.8110633
• 摩尔折射率: 100.8141 cm^3
• 极化性: 38.204113 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.61
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3