4,5,6-trimethyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 732483
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)C)C)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-16-17(2)20(21(26)23-18(16)3)22(27)25-14-12-24(13-15-25)11-7-10-19-8-5-4-6-9-19/h4-10H,11-15H2,1-3H3,(H,23,26)/b10-7+
• InChIKey: GWOLJPSGVZUVHB-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,6-trimethyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,5,6-trimethyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1H-pyridin-2-one
• 别名: 4,5,6-trimethyl-3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.285097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99426687
• LogD (pH = 7.4): 2.0525002
• Log P: 2.114818
• 摩尔折射率: 111.0996 cm^3
• 极化性: 41.635754 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.92
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4