4-[3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carbonyl]-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 740286
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: c1(C(=O)N2CC(C(=O)c3c(ccc(c3)F)OC)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)c1c[nH]c(=O)[nH]1)F
• InChI: InChI=1S/C17H18FN3O4/c1-25-14-5-4-11(18)7-12(14)15(22)10-3-2-6-21(9-10)16(23)13-8-19-17(24)20-13/h4-5,7-8,10H,2-3,6,9H2,1H3,(H2,19,20,24)
• InChIKey: FLOXPWWHYQZWFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carbonyl]-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 4-[3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
• 别名: 4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]carbonyl}-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 9.12337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.86835253
• LogD (pH = 7.4): 0.8609307
• Log P: 0.8684487
• 摩尔折射率: 87.9901 cm^3
• 极化性: 32.970238 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.72
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 4