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

• ChemBase编号: 582092
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H24N2O2S/c1-3-6-17-16(13-20-23-17)19(22)21-11-9-15(10-12-21)24-18-8-5-4-7-14(18)2/h4-5,7-8,13,15H,3,6,9-12H2,1-2H3
• InChIKey: HMFZZGFIRLSAMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5464005
• LogD (pH = 7.4): 3.546401
• Log P: 3.546401
• 摩尔折射率: 100.066 cm^3
• 极化性: 37.47883 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