4-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 850059
• 分子式: C15H24N4S2
• 平均质量: 324.50786
• 单一同位素质量: 324.14423879
• SMILES: c1(ncc(CN2CCC(N3CCSCC3)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C15H24N4S2/c1-20-15-16-10-13(11-17-15)12-18-4-2-14(3-5-18)19-6-8-21-9-7-19/h10-11,14H,2-9,12H2,1H3
• InChIKey: CGEPQVMYRMJYDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)thiomorpholine
• 别名: 4-(1-{[2-(methylthio)pyrimidin-5-yl]methyl}piperidin-4-yl)thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9653561
• LogD (pH = 7.4): -0.13344048
• Log P: 1.6861002
• 摩尔折射率: 94.7811 cm^3
• 极化性: 36.527626 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -1.82
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4