6-(4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 592726
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(c2ncc(C#N)cc2)CCN(Cc2cc(c(cc2)OC)COC)CC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN(CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C20H24N4O2/c1-25-15-18-11-16(3-5-19(18)26-2)14-23-7-9-24(10-8-23)20-6-4-17(12-21)13-22-20/h3-6,11,13H,7-10,14-15H2,1-2H3
• InChIKey: BJSNDAWSWCIOTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-(4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 6-{4-[4-methoxy-3-(methoxymethyl)benzyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9654064
• LogD (pH = 7.4): 2.415743
• Log P: 2.6038692
• 摩尔折射率: 103.0578 cm^3
• 极化性: 38.883095 Å^3
• 极化表面积: 61.62 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: 0
• Log P: 1.69
• LOG S: -2.47
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 6