4-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 759035
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(F)cccc4)CC3)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H24FN5O2/c20-15-5-1-2-6-17(15)24-10-8-23(9-11-24)14-4-3-7-25(13-14)18(26)16-12-21-19(27)22-16/h1-2,5-6,12,14H,3-4,7-11,13H2,(H2,21,22,27)
• InChIKey: VWTGGORJTQYGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 4-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-1,3-dihydroimidazol-2-one
• 别名: 4-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 9.127919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39571208
• LogD (pH = 7.4): 1.061404
• Log P: 1.2653116
• 摩尔折射率: 101.2608 cm^3
• 极化性: 37.77403 Å^3
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.9
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3