5-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 701979
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: c1(C(=O)N2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H24FN5O2/c21-15-3-5-16(6-4-15)24-8-10-25(11-9-24)17-2-1-7-26(13-17)20(28)18-12-22-14-23-19(18)27/h3-6,12,14,17H,1-2,7-11,13H2,(H,22,23,27)
• InChIKey: KEEXLGZTDJRMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-3H-pyrimidin-4-one
• 别名: 5-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.166282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0788853
• LogD (pH = 7.4): 0.5985284
• Log P: 0.8555861
• 摩尔折射率: 104.5444 cm^3
• 极化性: 39.196877 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.12
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3