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

• ChemBase编号: 380411
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: N1(C(=O)CNC(=O)N)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C21H22FN3O3/c22-18-11-15(8-9-17(18)14-5-2-1-3-6-14)20(27)16-7-4-10-25(13-16)19(26)12-24-21(23)28/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H3,23,24,28)
• InChIKey: XWGRSOMLZSYPTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355459
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7514194
• LogD (pH = 7.4): 1.7514194
• Log P: 1.7514194
• 摩尔折射率: 103.1371 cm^3
• 极化性: 40.386086 Å^3
• 极化表面积: 92.5 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: 2
• Log P: 2.75
• LOG S: -4.34
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5