1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 495940
• 分子式: C24H27FN2O3
• 平均质量: 410.4811832
• 单一同位素质量: 410.20057095
• SMILES: N1(C(=O)CCN2OCCC2)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)CCN1CCCO1
• InChI: InChI=1S/C24H27FN2O3/c25-22-16-19(9-10-21(22)18-6-2-1-3-7-18)24(29)20-8-4-12-26(17-20)23(28)11-14-27-13-5-15-30-27/h1-3,6-7,9-10,16,20H,4-5,8,11-15,17H2
• InChIKey: AFCRLVUPQDZNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: (2-fluoro-4-biphenylyl){1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.222626
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8202262
• LogD (pH = 7.4): 2.8202589
• Log P: 2.8202593
• 摩尔折射率: 113.6339 cm^3
• 极化性: 45.045578 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.32
• LOG S: -3.24
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6