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

• ChemBase编号: 754163
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H22N2O2S/c1-24-18-6-4-16(5-7-18)19(22)21-11-8-17(9-12-21)23-14-15-3-2-10-20-13-15/h2-7,10,13,17H,8-9,11-12,14H2,1H3
• InChIKey: FGVVSKXKYGTVKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[4-(methylthio)benzoyl]-4-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): 2.307293
• LogD (pH = 7.4): 2.3666167
• Log P: 2.3674421
• 摩尔折射率: 98.6199 cm^3
• 极化性: 37.74636 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.02
• LOG S: -2.12
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5