2-[4-(6-aminopyridine-3-carbonyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 473897
• 分子式: C19H22F2N4O2
• 平均质量: 376.4003864
• 单一同位素质量: 376.1710824
• SMILES: N1(C(=O)c2cnc(cc2)N)CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C19H22F2N4O2/c20-16-3-1-13(9-17(16)21)11-24-6-7-25(12-15(24)5-8-26)19(27)14-2-4-18(22)23-10-14/h1-4,9-10,15,26H,5-8,11-12H2,(H2,22,23)
• InChIKey: OWOXVODELQBIMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-aminopyridine-3-carbonyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(6-aminopyridine-3-carbonyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-[(6-amino-3-pyridinyl)carbonyl]-1-(3,4-difluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5358352
• LogD (pH = 7.4): 1.0939327
• Log P: 1.1057187
• 摩尔折射率: 99.7102 cm^3
• 极化性: 36.711502 Å^3
• 极化表面积: 82.69 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: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.48
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 5