3-(3-fluoro-4-phenylbenzoyl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 537221
• 分子式: C25H25FN2O3
• 平均质量: 420.4760032
• 单一同位素质量: 420.18492089
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C25H25FN2O3/c1-16(2)23-14-22(27-31-23)25(30)28-12-6-9-19(15-28)24(29)18-10-11-20(21(26)13-18)17-7-4-3-5-8-17/h3-5,7-8,10-11,13-14,16,19H,6,9,12,15H2,1-2H3
• InChIKey: NKJCRTCBRZFFPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-phenylbenzoyl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 3-(3-fluoro-4-phenylbenzoyl)-1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: (2-fluoro-4-biphenylyl){1-[(5-isopropyl-3-isoxazolyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.217457
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.881875
• LogD (pH = 7.4): 4.881875
• Log P: 4.881875
• 摩尔折射率: 117.5427 cm^3
• 极化性: 45.165363 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.76
• LOG S: -6.27
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4