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

• ChemBase编号: 513305
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)NC2CN(CCCc3ccccc3)CCC2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-15-18(20-14-24-15)19(23)21-17-10-6-12-22(13-17)11-5-9-16-7-3-2-4-8-16/h2-4,7-8,14,17H,5-6,9-13H2,1H3,(H,21,23)
• InChIKey: IIQHJUWWWUTVBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1521214
• LogD (pH = 7.4): 1.6216606
• Log P: 2.5167773
• 摩尔折射率: 94.7191 cm^3
• 极化性: 35.96231 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: 2.89
• LOG S: -3.47
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6