4-[(2-methylphenyl)sulfanyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 690292
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H24N2O2S/c1-3-6-15-13-17(20-23-15)19(22)21-11-9-16(10-12-21)24-18-8-5-4-7-14(18)2/h4-5,7-8,13,16H,3,6,9-12H2,1-2H3
• InChIKey: JYBDKRJRANUHFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)sulfanyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 4-[(2-methylphenyl)sulfanyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 4-[(2-methylphenyl)thio]-1-[(5-propyl-3-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9322515
• LogD (pH = 7.4): 3.9322515
• Log P: 3.9322515
• 摩尔折射率: 99.694 cm^3
• 极化性: 37.482418 Å^3
• 极化表面积: 46.34 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: 3.04
• LOG S: -4.31
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5