2-{4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 541417
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCN(CC1)C/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(/C=C/CN2CCN(CC2)c2nc(C)cc(c2C#N)C)ccc1O
• InChI: InChI=1S/C22H26N4O2/c1-16-13-17(2)24-22(19(16)15-23)26-11-9-25(10-12-26)8-4-5-18-6-7-20(27)21(14-18)28-3/h4-7,13-14,27H,8-12H2,1-3H3/b5-4+
• InChIKey: WMJJCTCQTPMUKE-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-{4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.99242
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3210545
• LogD (pH = 7.4): 3.573464
• Log P: 3.6792343
• 摩尔折射率: 113.4229 cm^3
• 极化性: 42.169003 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.69
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5