4-[2-(1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]phenol

• ChemBase编号: 686983
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: N1(Cc2cnc(nc2)SCC)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C20H27N3OS/c1-2-25-20-21-13-17(14-22-20)15-23-12-4-3-5-18(23)9-6-16-7-10-19(24)11-8-16/h7-8,10-11,13-14,18,24H,2-6,9,12,15H2,1H3
• InChIKey: QLCGCKSAAYSRNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 4-[2-(1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]phenol
• 别名: 4-[2-(1-{[2-(ethylthio)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]phenol

理论计算性质

JChem

• Acid pKa: 10.304759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.901424
• LogD (pH = 7.4): 3.6728597
• Log P: 4.615436
• 摩尔折射率: 106.5294 cm^3
• 极化性: 40.955498 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 3.85
• LOG S: -3.51
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7