3-phenyl-1-{1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 549086
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: c1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)onc(c1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)CCc1ccccc1)c1onc(c1)CCc1ccccc1
• InChI: InChI=1S/C26H28N2O3/c29-24(16-14-21-10-5-2-6-11-21)22-12-7-17-28(19-22)26(30)25-18-23(27-31-25)15-13-20-8-3-1-4-9-20/h1-6,8-11,18,22H,7,12-17,19H2
• InChIKey: GNJPLHOXVGYDBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 3-phenyl-1-{1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}propan-1-one
• 别名: 3-phenyl-1-(1-{[3-(2-phenylethyl)-5-isoxazolyl]carbonyl}-3-piperidinyl)-1-propanone

理论计算性质

JChem

• Acid pKa: 19.710463
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8036146
• LogD (pH = 7.4): 4.8036156
• Log P: 4.8036156
• 摩尔折射率: 121.2656 cm^3
• 极化性: 45.942726 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.15
• LOG S: -6.47
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8