N-[1-(cyclohexylmethyl)piperidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 448096
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(C(=O)NC2CN(CC3CCCCC3)CCC2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C17H27N3O2/c1-13-16(18-12-22-13)17(21)19-15-8-5-9-20(11-15)10-14-6-3-2-4-7-14/h12,14-15H,2-11H2,1H3,(H,19,21)
• InChIKey: LVSDYFXJCJTFEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.354397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.95464414
• LogD (pH = 7.4): 0.6960692
• Log P: 2.1733575
• 摩尔折射率: 86.4955 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.05
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4