N-{2-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-oxoethyl}acetamide

• ChemBase编号: 834452
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: N1(C(=O)CNC(=O)C)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C22H23FN2O3/c1-15(26)24-13-21(27)25-11-5-8-18(14-25)22(28)17-9-10-19(20(23)12-17)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18H,5,8,11,13-14H2,1H3,(H,24,26)
• InChIKey: UTTIRQOEXPUNOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-oxoethyl}acetamide
• IUPAC传统名: N-{2-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-oxoethyl}acetamide
• 别名: N-(2-{3-[(2-fluoro-4-biphenylyl)carbonyl]-1-piperidinyl}-2-oxoethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.55731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.084965
• LogD (pH = 7.4): 2.0849624
• Log P: 2.084965
• 摩尔折射率: 104.4604 cm^3
• 极化性: 41.083023 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.76
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5