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

• ChemBase编号: 373700
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: C(=O)(N1CC(=O)N(Cc2cc(OC)ccc2)CC1)c1c(nccc1)SC
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1cccnc1SC
• InChI: InChI=1S/C19H21N3O3S/c1-25-15-6-3-5-14(11-15)12-21-9-10-22(13-17(21)23)19(24)16-7-4-8-20-18(16)26-2/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: OYIKMBRIZINAIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404135
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7896366
• LogD (pH = 7.4): 1.7899067
• Log P: 1.7899102
• 摩尔折射率: 102.6523 cm^3
• 极化性: 38.978645 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.81
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5