1-[(3-methylphenyl)methyl]-4-[2-(pyridin-2-ylsulfanyl)propanoyl]piperazin-2-one

• ChemBase编号: 407101
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)C(Sc2ncccc2)C)CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)C(Sc1ccccn1)C
• InChI: InChI=1S/C20H23N3O2S/c1-15-6-5-7-17(12-15)13-22-10-11-23(14-19(22)24)20(25)16(2)26-18-8-3-4-9-21-18/h3-9,12,16H,10-11,13-14H2,1-2H3
• InChIKey: WFHORRSPBFGIDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-[2-(pyridin-2-ylsulfanyl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-[2-(pyridin-2-ylsulfanyl)propanoyl]piperazin-2-one
• 别名: 1-(3-methylbenzyl)-4-[2-(2-pyridinylthio)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.415447
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5362406
• LogD (pH = 7.4): 2.538801
• Log P: 2.5388336
• 摩尔折射率: 104.7002 cm^3
• 极化性: 40.267822 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.05
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5