3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 544828
• 分子式: C24H33N5OS
• 平均质量: 439.61672
• 单一同位素质量: 439.2405817
• SMILES: N1(C(=O)CCC2CCN(Cc3cnc(nc3)SC)CC2)CCN(CC1)c1ccccc1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H33N5OS/c1-31-24-25-17-21(18-26-24)19-27-11-9-20(10-12-27)7-8-23(30)29-15-13-28(14-16-29)22-5-3-2-4-6-22/h2-6,17-18,20H,7-16,19H2,1H3
• InChIKey: HHXCUYSRAVHWEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 2-(methylthio)-5-({4-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-1-piperidinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1934254
• LogD (pH = 7.4): 2.903733
• Log P: 3.3830655
• 摩尔折射率: 129.6921 cm^3
• 极化性: 49.4081 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 1.87
• LOG S: -4.26
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6