3-[3-(2-methylphenyl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine

• ChemBase编号: 709883
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: C(=O)(N1CC(c2c(C)cccc2)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C19H22N2OS/c1-14-7-3-4-9-16(14)15-8-6-12-21(13-15)19(22)17-10-5-11-20-18(17)23-2/h3-5,7,9-11,15H,6,8,12-13H2,1-2H3
• InChIKey: HBTIFEMZSGHXIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylphenyl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• IUPAC传统名: 3-[3-(2-methylphenyl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• 别名: 3-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-2-(methylthio)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.138529
• LogD (pH = 7.4): 4.138801
• Log P: 4.138805
• 摩尔折射率: 97.5951 cm^3
• 极化性: 37.011482 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.54
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3