N-(1-cycloheptylpiperidin-3-yl)-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 437055
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(C(=O)NC2CN(C3CCCCCC3)CCC2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C17H27N3O2/c1-13-16(18-12-22-13)17(21)19-14-7-6-10-20(11-14)15-8-4-2-3-5-9-15/h12,14-15H,2-11H2,1H3,(H,19,21)
• InChIKey: VVRPCTOHPVZDOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.354395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9290194
• LogD (pH = 7.4): 0.6332138
• Log P: 2.3029134
• 摩尔折射率: 86.3657 cm^3
• 极化性: 33.09117 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.97
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3