3-{[(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 588825
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: N1(Cc2ccc(SC)cc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H24N2OS/c1-23-19-8-6-16(7-9-19)13-21-11-3-5-18(14-21)22-15-17-4-2-10-20-12-17/h2,4,6-10,12,18H,3,5,11,13-15H2,1H3
• InChIKey: UIQWCJLSCFPRKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 3-[({1-[4-(methylthio)benzyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8809574
• LogD (pH = 7.4): 2.6872318
• Log P: 3.4682493
• 摩尔折射率: 98.07 cm^3
• 极化性: 38.30365 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -1.81
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6