1-(3,5-dimethylphenyl)-4-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperazin-2-one

• ChemBase编号: 737274
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: N1(C(=O)CN(c2ncc(cc2)CSC)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: CSCc1ccc(nc1)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C19H23N3OS/c1-14-8-15(2)10-17(9-14)22-7-6-21(12-19(22)23)18-5-4-16(11-20-18)13-24-3/h4-5,8-11H,6-7,12-13H2,1-3H3
• InChIKey: MOCKOKYRUXZFIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-{5-[(methylthio)methyl]-2-pyridinyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.34351
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3502386
• LogD (pH = 7.4): 3.9424298
• Log P: 3.9607728
• 摩尔折射率: 101.7299 cm^3
• 极化性: 38.268143 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.94
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4