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

• ChemBase编号: 860625
• 分子式: C13H21N3OS
• 平均质量: 267.39034
• 单一同位素质量: 267.14053331
• SMILES: c1(ncc(CN2CCC(CC2)C(O)C)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)C(O)C
• InChI: InChI=1S/C13H21N3OS/c1-10(17)12-3-5-16(6-4-12)9-11-7-14-13(18-2)15-8-11/h7-8,10,12,17H,3-6,9H2,1-2H3
• InChIKey: GJFRITWZPXKJTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3523112
• LogD (pH = 7.4): 1.2171465
• Log P: 1.4933708
• 摩尔折射率: 76.931 cm^3
• 极化性: 29.601013 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -0.76
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4