N-[1-(2-phenylethyl)piperidin-3-yl]-5-propyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 577110
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)NC2CN(CCc3ccccc3)CCC2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-2-7-19-18(14-21-25-19)20(24)22-17-10-6-12-23(15-17)13-11-16-8-4-3-5-9-16/h3-5,8-9,14,17H,2,6-7,10-13,15H2,1H3,(H,22,24)
• InChIKey: IXEHEDUVKSNVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-phenylethyl)piperidin-3-yl]-5-propyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(2-phenylethyl)piperidin-3-yl]-5-propyl-1,2-oxazole-4-carboxamide
• 别名: N-[1-(2-phenylethyl)-3-piperidinyl]-5-propyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.303405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6482159
• LogD (pH = 7.4): 2.4073627
• Log P: 3.0761034
• 摩尔折射率: 100.3477 cm^3
• 极化性: 37.80126 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.29
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7