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

• ChemBase编号: 606075
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c(N2CC(N(Cc3cc(OC)ccc3)CC2)CCO)ccnc1OC)C#N
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C21H26N4O3/c1-27-18-5-3-4-16(12-18)14-24-9-10-25(15-17(24)7-11-26)20-6-8-23-21(28-2)19(20)13-22/h3-6,8,12,17,26H,7,9-11,14-15H2,1-2H3
• InChIKey: MHQARMPDABPQMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.25946236
• LogD (pH = 7.4): 1.7719874
• Log P: 2.000046
• 摩尔折射率: 108.7818 cm^3
• 极化性: 41.34279 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.39
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 7