5-methyl-N-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 489134
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(Cc2cc(SC)ccc2)CCC1
• Canonical SMILES: CSc1cccc(c1)CN1CCCC(C1)CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C19H25N3O2S/c1-14-9-18(21-24-14)19(23)20-11-16-6-4-8-22(13-16)12-15-5-3-7-17(10-15)25-2/h3,5,7,9-10,16H,4,6,8,11-13H2,1-2H3,(H,20,23)
• InChIKey: LVCFUSDMCDAWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-methyl-N-({1-[3-(methylthio)benzyl]-3-piperidinyl}methyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.430858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10849529
• LogD (pH = 7.4): 1.8758922
• Log P: 2.879173
• 摩尔折射率: 103.7946 cm^3
• 极化性: 39.081833 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.33
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5