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

• ChemBase编号: 613786
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: N1(C(CN2CCOCC2)CCCC1)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C16H26N4OS/c1-22-16-17-10-14(11-18-16)12-20-5-3-2-4-15(20)13-19-6-8-21-9-7-19/h10-11,15H,2-9,12-13H2,1H3
• InChIKey: BXTLHDDGVUDDTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.41454825
• LogD (pH = 7.4): 1.3575581
• Log P: 2.0084126
• 摩尔折射率: 92.8757 cm^3
• 极化性: 35.997032 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.35
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5