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

• ChemBase编号: 526237
• 分子式: C19H20F2N4O
• 平均质量: 358.3851064
• 单一同位素质量: 358.16051772
• SMILES: N1(c2c(C#N)cccn2)CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)c1ncccc1C#N
• InChI: InChI=1S/C19H20F2N4O/c20-17-4-3-14(10-18(17)21)12-24-7-8-25(13-16(24)5-9-26)19-15(11-22)2-1-6-23-19/h1-4,6,10,16,26H,5,7-9,12-13H2
• InChIKey: PIPRUDHMCHWANO-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.7121559
• LogD (pH = 7.4): 2.5653646
• Log P: 2.6007924
• 摩尔折射率: 96.2882 cm^3
• 极化性: 35.665314 Å^3
• 极化表面积: 63.39 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: 1
• Log P: 1.8
• LOG S: -2.61
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5