4-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)pyrimidine

• ChemBase编号: 790151
• 分子式: C17H21N3S
• 平均质量: 299.43374
• 单一同位素质量: 299.14561869
• SMILES: N1(CC(c2ncncc2)CCC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C17H21N3S/c1-21-16-6-4-14(5-7-16)11-20-10-2-3-15(12-20)17-8-9-18-13-19-17/h4-9,13,15H,2-3,10-12H2,1H3
• InChIKey: AHKYFPWOPWAPEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)pyrimidine
• IUPAC传统名: 4-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)pyrimidine
• 别名: 4-{1-[4-(methylthio)benzyl]piperidin-3-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3749635
• LogD (pH = 7.4): 2.1387675
• Log P: 3.1763291
• 摩尔折射率: 90.2576 cm^3
• 极化性: 34.8024 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.25
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4