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

• ChemBase编号: 457529
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(N2CC(N(Cc3cc(c(cc3)OC)C)CC2)CCO)c(C#N)ccc(n1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)c1nc(C)ccc1C#N
• InChI: InChI=1S/C22H28N4O2/c1-16-12-18(5-7-21(16)28-3)14-25-9-10-26(15-20(25)8-11-27)22-19(13-23)6-4-17(2)24-22/h4-7,12,20,27H,8-11,14-15H2,1-3H3
• InChIKey: LDKJRCPRXAUJRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[3-(2-hydroxyethyl)-4-(4-methoxy-3-methylbenzyl)-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): 0.92232794
• LogD (pH = 7.4): 2.5092285
• Log P: 2.8025088
• 摩尔折射率: 111.9513 cm^3
• 极化性: 42.349125 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: 2.62
• LOG S: -3.47
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6