2-{[(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 750787
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: N1(Cc2ccc(SC)cc2)CCC(CC1)OCc1ncccc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C19H24N2OS/c1-23-19-7-5-16(6-8-19)14-21-12-9-18(10-13-21)22-15-17-4-2-3-11-20-17/h2-8,11,18H,9-10,12-15H2,1H3
• InChIKey: ZNEWGIRHXGPYKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 2-[({1-[4-(methylthio)benzyl]piperidin-4-yl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3515436
• LogD (pH = 7.4): 2.1280193
• Log P: 3.0923183
• 摩尔折射率: 97.7686 cm^3
• 极化性: 38.30481 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: 2.98
• LOG S: -1.83
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6