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

• ChemBase编号: 836820
• 分子式: C14H23N3S
• 平均质量: 265.41752
• 单一同位素质量: 265.16126875
• SMILES: c1(ncncc1C)C1CCN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCC(CC1)c1ncncc1C
• InChI: InChI=1S/C14H23N3S/c1-12-10-15-11-16-14(12)13-4-7-17(8-5-13)6-3-9-18-2/h10-11,13H,3-9H2,1-2H3
• InChIKey: NPLKFZIHPJBCRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}pyrimidine
• IUPAC传统名: 5-methyl-4-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}pyrimidine
• 别名: 5-methyl-4-{1-[3-(methylthio)propyl]piperidin-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0359033
• LogD (pH = 7.4): 0.5335349
• Log P: 2.1893892
• 摩尔折射率: 79.9186 cm^3
• 极化性: 30.662327 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.36
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5