1-{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 491028
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(ncc(CN2CCC(c3cnccc3)(CC2)O)cn1)SC(CC)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN1CCC(CC1)(O)c1cccnc1)C
• InChI: InChI=1S/C19H26N4OS/c1-3-15(2)25-18-21-11-16(12-22-18)14-23-9-6-19(24,7-10-23)17-5-4-8-20-13-17/h4-5,8,11-13,15,24H,3,6-7,9-10,14H2,1-2H3
• InChIKey: SPQFZLBBTBXTPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 4-(pyridin-3-yl)-1-{[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-ol
• 别名: 1-{[2-(sec-butylthio)pyrimidin-5-yl]methyl}-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.78723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5941673
• LogD (pH = 7.4): 1.9871136
• Log P: 2.1351137
• 摩尔折射率: 103.8293 cm^3
• 极化性: 40.13547 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: 0.95
• LOG S: -1.62
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 6