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

• ChemBase编号: 620370
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(ncc(CN2CCC(C(c3ncccc3)O)CC2)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C18H24N4OS/c1-2-24-18-20-11-14(12-21-18)13-22-9-6-15(7-10-22)17(23)16-5-3-4-8-19-16/h3-5,8,11-12,15,17,23H,2,6-7,9-10,13H2,1H3
• InChIKey: PZNQTRSGMYROEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46705914
• LogD (pH = 7.4): 1.9437039
• Log P: 2.1300545
• 摩尔折射率: 98.9888 cm^3
• 极化性: 38.29401 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -0.33
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 6