2-{1-cyclopentyl-4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 576166
• 分子式: C19H30FN5O2
• 平均质量: 379.4722032
• 单一同位素质量: 379.23835345
• SMILES: n1c(N2CC(N(CC2)C2CCCC2)CCO)ncc(c1N1CCOCC1)F
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C19H30FN5O2/c20-17-13-21-19(22-18(17)23-8-11-27-12-9-23)24-6-7-25(15-3-1-2-4-15)16(14-24)5-10-26/h13,15-16,26H,1-12,14H2
• InChIKey: ZLASPHLTIFQSLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6396731
• LogD (pH = 7.4): 1.139439
• Log P: 2.0947144
• 摩尔折射率: 104.4211 cm^3
• 极化性: 38.81076 Å^3
• 极化表面积: 64.96 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.25
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5