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

• ChemBase编号: 504106
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(cc1)OC)CC)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1ccc(cc1)OC)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C30H35N3O3/c1-4-27-29(28(34)21-23(2)33(27)22-25-12-14-26(36-3)15-13-25)30(35)32-19-17-31(18-20-32)16-8-11-24-9-6-5-7-10-24/h5-15,21H,4,16-20,22H2,1-3H3/b11-8+
• InChIKey: OWLPTIQERPOOGL-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridin-4-one
• 别名: 2-ethyl-1-(4-methoxybenzyl)-6-methyl-3-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.02267
• LogD (pH = 7.4): 4.5462723
• Log P: 4.55943
• 摩尔折射率: 148.8203 cm^3
• 极化性: 55.595093 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6