2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 605424
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: N1(C(CN(Cc2cc(SC)ccc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cccc(c1)SC
• InChI: InChI=1S/C21H29N3OS/c1-17-5-3-7-19(22-17)15-24-11-10-23(16-20(24)9-12-25)14-18-6-4-8-21(13-18)26-2/h3-8,13,20,25H,9-12,14-16H2,1-2H3
• InChIKey: HQZJJBYHAVYFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(methylthio)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32743046
• LogD (pH = 7.4): 2.0731308
• Log P: 2.5392468
• 摩尔折射率: 110.7626 cm^3
• 极化性: 43.366966 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -1.95
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6