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

• ChemBase编号: 688949
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: N1(c2c(C#N)cccn2)CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)c1ncccc1C#N
• InChI: InChI=1S/C19H21FN4O/c20-17-5-3-15(4-6-17)13-23-9-10-24(14-18(23)7-11-25)19-16(12-21)2-1-8-22-19/h1-6,8,18,25H,7,9-11,13-14H2
• InChIKey: VYPVKYZPLFKYGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-[4-(4-fluorobenzyl)-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): 1.0153592
• LogD (pH = 7.4): 2.331273
• Log P: 2.4580903
• 摩尔折射率: 96.0718 cm^3
• 极化性: 35.96109 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: 1.84
• LOG S: -2.51
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5