2-[4-(cyclopentylmethyl)piperazin-1-yl]-5-fluoropyrimidin-4-ol

• ChemBase编号: 865835
• 分子式: C14H21FN4O
• 平均质量: 280.3411432
• 单一同位素质量: 280.16993953
• SMILES: n1c(N2CCN(CC3CCCC3)CC2)ncc(c1O)F
• Canonical SMILES: Fc1cnc(nc1O)N1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C14H21FN4O/c15-12-9-16-14(17-13(12)20)19-7-5-18(6-8-19)10-11-3-1-2-4-11/h9,11H,1-8,10H2,(H,16,17,20)
• InChIKey: PSPARVAKUWIDCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopentylmethyl)piperazin-1-yl]-5-fluoropyrimidin-4-ol
• IUPAC传统名: 2-[4-(cyclopentylmethyl)piperazin-1-yl]-5-fluoropyrimidin-4-ol
• 别名: 2-[4-(cyclopentylmethyl)-1-piperazinyl]-5-fluoro-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.34587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09126501
• LogD (pH = 7.4): 1.8608875
• Log P: 2.7869937
• 摩尔折射率: 76.8018 cm^3
• 极化性: 28.473885 Å^3
• 极化表面积: 52.49 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: 2.35
• LOG S: -2.24
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3