2-[(6-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 622841
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(N2CC(Cc3c(F)cccc3)(CO)CCC2)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1CCCC(C1)(CO)Cc1ccccc1F
• InChI: InChI=1S/C19H25FN4O2/c20-16-5-2-1-4-15(16)11-19(13-26)6-3-8-24(12-19)18-10-17(21-7-9-25)22-14-23-18/h1-2,4-5,10,14,25-26H,3,6-9,11-13H2,(H,21,22,23)
• InChIKey: DVMSADXICBPPPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(6-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrimidin-4-yl)amino]ethanol
• 别名: 2-({6-[3-(2-fluorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 14.946357
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.7461686
• LogD (pH = 7.4): 2.008422
• Log P: 2.1630137
• 摩尔折射率: 101.9628 cm^3
• 极化性: 37.103825 Å^3
• 极化表面积: 81.51 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: 3
• Log P: 2.76
• LOG S: -4.18
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7