3-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 528926
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(C(=O)Nc2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCCC(C1)CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C19H24N4O3S/c1-13-10-16(22-26-13)18(24)20-11-14-6-5-9-23(12-14)19(25)21-15-7-3-4-8-17(15)27-2/h3-4,7-8,10,14H,5-6,9,11-12H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: HQVGGMHIXRXOFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 3-({[(5-methyl-3-isoxazolyl)carbonyl]amino}methyl)-N-[2-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.143522
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.289293
• LogD (pH = 7.4): 2.2892861
• Log P: 2.2892933
• 摩尔折射率: 108.585 cm^3
• 极化性: 39.934498 Å^3
• 极化表面积: 87.47 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -5.49
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 4