2-[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 772200
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(c2c(C#N)cccn2)CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)c1ncccc1C#N
• InChI: InChI=1S/C20H24N4O/c1-16-4-6-17(7-5-16)14-23-10-11-24(15-19(23)8-12-25)20-18(13-21)3-2-9-22-20/h2-7,9,19,25H,8,10-12,14-15H2,1H3
• InChIKey: UBHDLVWRZSGINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-[3-(2-hydroxyethyl)-4-(4-methylbenzyl)-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): 0.75967085
• LogD (pH = 7.4): 2.4276905
• Log P: 2.8288097
• 摩尔折射率: 100.8966 cm^3
• 极化性: 38.070892 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: 2.24
• LOG S: -2.82
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5