6-{4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 631560
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(c2ncc(C#N)cc2)CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)c1ccc(cn1)C#N
• InChI: InChI=1S/C21H26N4O3/c1-27-19-9-17(10-20(11-19)28-2)14-24-6-7-25(15-18(24)5-8-26)21-4-3-16(12-22)13-23-21/h3-4,9-11,13,18,26H,5-8,14-15H2,1-2H3
• InChIKey: SSAJUSQQFFNEHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-[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): 0.33183533
• LogD (pH = 7.4): 1.8008244
• Log P: 2.000046
• 摩尔折射率: 108.7818 cm^3
• 极化性: 41.33833 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: 1.74
• LOG S: -2.73
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 7