N-{[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase编号: 456648
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c1(C(=O)N2CC(CNC(=O)c3ccc(cc3)c3ccccc3)CCC2)noc(c1)CC
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H27N3O3/c1-2-22-15-23(27-31-22)25(30)28-14-6-7-18(17-28)16-26-24(29)21-12-10-20(11-13-21)19-8-4-3-5-9-19/h3-5,8-13,15,18H,2,6-7,14,16-17H2,1H3,(H,26,29)
• InChIKey: CHQUIUNZEHUIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC传统名: N-{[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• 别名: N-({1-[(5-ethyl-3-isoxazolyl)carbonyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7772992
• LogD (pH = 7.4): 3.7772994
• Log P: 3.7772994
• 摩尔折射率: 121.025 cm^3
• 极化性: 46.44758 Å^3
• 极化表面积: 75.44 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: 3.14
• LOG S: -6.83
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5