2-[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 630834
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(N2CC(N(Cc3cc(OC)ccc3)CC2)CCO)c(C#N)ccc(n1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)c1nc(C)ccc1C#N
• InChI: InChI=1S/C21H26N4O2/c1-16-6-7-18(13-22)21(23-16)25-10-9-24(19(15-25)8-11-26)14-17-4-3-5-20(12-17)27-2/h3-7,12,19,26H,8-11,14-15H2,1-2H3
• InChIKey: NBFLEEPYMMXUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[3-(2-hydroxyethyl)-4-(3-methoxybenzyl)-1-piperazinyl]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.52967805
• LogD (pH = 7.4): 2.0527833
• Log P: 2.2890873
• 摩尔折射率: 106.9101 cm^3
• 极化性: 40.583626 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: 2.16
• LOG S: -2.97
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6