3-(3-fluoro-4-phenylbenzoyl)-1-(1,2-oxazol-3-ylmethyl)piperidine

• ChemBase编号: 831092
• 分子式: C22H21FN2O2
• 平均质量: 364.4127432
• 单一同位素质量: 364.15870614
• SMILES: C(=O)(C1CN(Cc2nocc2)CCC1)c1cc(c(cc1)c1ccccc1)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)Cc1nocc1
• InChI: InChI=1S/C22H21FN2O2/c23-21-13-17(8-9-20(21)16-5-2-1-3-6-16)22(26)18-7-4-11-25(14-18)15-19-10-12-27-24-19/h1-3,5-6,8-10,12-13,18H,4,7,11,14-15H2
• InChIKey: UXDUUPNHNQGKAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-phenylbenzoyl)-1-(1,2-oxazol-3-ylmethyl)piperidine
• IUPAC传统名: 3-(3-fluoro-4-phenylbenzoyl)-1-(1,2-oxazol-3-ylmethyl)piperidine
• 别名: (2-fluoro-4-biphenylyl)[1-(3-isoxazolylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.321918
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1226926
• LogD (pH = 7.4): 4.0858245
• Log P: 4.1338444
• 摩尔折射率: 102.9181 cm^3
• 极化性: 40.240685 Å^3
• 极化表面积: 46.34 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: 4.22
• LOG S: -3.9
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5