N1,N1-dimethyl-N3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 852857
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: C(=O)(N1CC(C(=O)NCc2noc(c2)CC(C)C)CCC1)N(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)C1CCCN(C1)C(=O)N(C)C)C
• InChI: InChI=1S/C17H28N4O3/c1-12(2)8-15-9-14(19-24-15)10-18-16(22)13-6-5-7-21(11-13)17(23)20(3)4/h9,12-13H,5-8,10-11H2,1-4H3,(H,18,22)
• InChIKey: SCCNAKBESDNBRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}piperidine-1,3-dicarboxamide
• 别名: N~3~-[(5-isobutyl-3-isoxazolyl)methyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.899923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8007826
• LogD (pH = 7.4): 0.8007837
• Log P: 0.8007839
• 摩尔折射率: 92.0319 cm^3
• 极化性: 34.885113 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 0.98
• LOG S: -2.49
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5