1-{4-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 586749
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c12c(noc1CCN(C2)C1CCN(C(=O)C)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H27N3O2/c1-18(29)27-14-11-22(12-15-27)28-16-13-24-23(17-28)25(26-30-24)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-10,22H,11-17H2,1H3
• InChIKey: SYWHSSKJMGXGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]piperidin-1-yl}ethanone
• 别名: 5-(1-acetyl-4-piperidinyl)-3-(4-biphenylyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1339569
• LogD (pH = 7.4): 1.8964815
• Log P: 2.9443777
• 摩尔折射率: 118.9629 cm^3
• 极化性: 47.88609 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.67
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3