4-{4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 655795
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: c1(c(N2CC(N(Cc3cc(c(cc3)F)F)CC2)CCO)ccnc1OC)C#N
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C20H22F2N4O2/c1-28-20-16(11-23)19(4-6-24-20)26-8-7-25(15(13-26)5-9-27)12-14-2-3-17(21)18(22)10-14/h2-4,6,10,15,27H,5,7-9,12-13H2,1H3
• InChIKey: WQENDJPDWGZVAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-{4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-2-methoxypyridine-3-carbonitrile
• 别名: 4-[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5506482
• LogD (pH = 7.4): 2.407401
• Log P: 2.443121
• 摩尔折射率: 102.7514 cm^3
• 极化性: 38.214085 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.52
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6