2-[1-(1-methylpiperidin-4-yl)-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 713134
• 分子式: C18H31N5OS
• 平均质量: 365.53664
• 单一同位素质量: 365.22493164
• SMILES: N1(C(CN(Cc2cnc(nc2)SC)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cnc(nc1)SC
• InChI: InChI=1S/C18H31N5OS/c1-21-6-3-16(4-7-21)23-9-8-22(14-17(23)5-10-24)13-15-11-19-18(25-2)20-12-15/h11-12,16-17,24H,3-10,13-14H2,1-2H3
• InChIKey: VMWBXLSOLJTOQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(1-methyl-4-piperidinyl)-4-{[2-(methylthio)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

理论计算性质

Provided by Chembridge

• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -0.04

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.0507154
• LogD (pH = 7.4): -1.2555872
• Log P: 0.6016859
• 摩尔折射率: 106.299 cm^3
• 极化性: 41.135014 Å^3
• 极化表面积: 55.73 Å^2