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

• ChemBase编号: 709311
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: c1(ncc(CN2CCC(C(C(C)C)O)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)C(C(C)C)O
• InChI: InChI=1S/C15H25N3OS/c1-11(2)14(19)13-4-6-18(7-5-13)10-12-8-16-15(20-3)17-9-12/h8-9,11,13-14,19H,4-7,10H2,1-3H3
• InChIKey: LTZLGBCQYBVOOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61344665
• LogD (pH = 7.4): 2.1409311
• Log P: 2.380866
• 摩尔折射率: 85.9266 cm^3
• 极化性: 33.28451 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -1.71
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5