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

• ChemBase编号: 715047
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(c2nc(C#N)ccc2)CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)c1cccc(n1)C#N
• InChI: InChI=1S/C21H26N4O3/c1-27-19-10-16(11-20(12-19)28-2)14-24-7-8-25(15-18(24)6-9-26)21-5-3-4-17(13-22)23-21/h3-5,10-12,18,26H,6-9,14-15H2,1-2H3
• InChIKey: BVZIAUBJHFLSHA-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-2-carbonitrile
• IUPAC传统名: 6-{4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-2-carbonitrile
• 别名: 6-[4-(3,5-dimethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]-2-pyridinecarbonitrile

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): 0.6863379
• LogD (pH = 7.4): 2.1744335
• Log P: 2.3858962
• 摩尔折射率: 108.4098 cm^3
• 极化性: 41.3443 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: 1.32
• LOG S: -2.37
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 7