2-{1-[(2-fluorophenyl)methyl]-4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 397794
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(N2CC(N(Cc3c(F)cccc3)CC2)CCO)nc(ncc1CCC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)c1nc(C)ncc1CCC
• InChI: InChI=1S/C21H29FN4O/c1-3-6-17-13-23-16(2)24-21(17)26-11-10-25(19(15-26)9-12-27)14-18-7-4-5-8-20(18)22/h4-5,7-8,13,19,27H,3,6,9-12,14-15H2,1-2H3
• InChIKey: YXJNFJHQEZBJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluorobenzyl)-4-(2-methyl-5-propyl-4-pyrimidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0018258
• LogD (pH = 7.4): 3.7199984
• Log P: 3.8657618
• 摩尔折射率: 108.039 cm^3
• 极化性: 40.439182 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.33
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7