2-{4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 354475
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(c2c(C#N)cccn2)CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)c1ncccc1C#N
• InChI: InChI=1S/C21H26N4O3/c1-27-19-10-16(11-20(12-19)28-2)14-24-7-8-25(15-18(24)5-9-26)21-17(13-22)4-3-6-23-21/h3-4,6,10-12,18,26H,5,7-9,14-15H2,1-2H3
• InChIKey: NASHDHYAEHAPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-[4-(3,5-dimethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5491225
• LogD (pH = 7.4): 1.8710437
• Log P: 2.000046
• 摩尔折射率: 108.7818 cm^3
• 极化性: 41.340267 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: 1.5
• LOG S: -2.53
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 7