2-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-2-yl)pyridine

• ChemBase编号: 612886
• 分子式: C18H22N2S
• 平均质量: 298.44568
• 单一同位素质量: 298.15036971
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C18H22N2S/c1-21-16-8-6-7-15(13-16)14-20-12-5-3-10-18(20)17-9-2-4-11-19-17/h2,4,6-9,11,13,18H,3,5,10,12,14H2,1H3
• InChIKey: IKTARJPZZSRYSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-2-yl)pyridine
• 别名: 2-{1-[3-(methylthio)benzyl]-2-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.312843
• LogD (pH = 7.4): 3.8995872
• Log P: 4.1934547
• 摩尔折射率: 91.1804 cm^3
• 极化性: 35.801193 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -1.78
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4