4-(5-methylpyridin-2-yl)-1-[2-(propan-2-ylsulfanyl)ethyl]piperidin-4-ol

• ChemBase编号: 588926
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: C1(c2ncc(cc2)C)(CCN(CC1)CCSC(C)C)O
• Canonical SMILES: CC(SCCN1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C16H26N2OS/c1-13(2)20-11-10-18-8-6-16(19,7-9-18)15-5-4-14(3)12-17-15/h4-5,12-13,19H,6-11H2,1-3H3
• InChIKey: XVHZFYIEKWKWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-[2-(propan-2-ylsulfanyl)ethyl]piperidin-4-ol
• IUPAC传统名: 1-[2-(isopropylsulfanyl)ethyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[2-(isopropylthio)ethyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7053027
• LogD (pH = 7.4): 1.0504181
• Log P: 2.1962664
• 摩尔折射率: 87.1186 cm^3
• 极化性: 34.091103 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.64
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5