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

• ChemBase编号: 581446
• 分子式: C27H31N3O2S
• 平均质量: 461.61894
• 单一同位素质量: 461.21369825
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1cccs1)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C27H31N3O2S/c1-3-24-26(25(31)19-21(2)30(24)20-23-12-8-18-33-23)27(32)29-16-14-28(15-17-29)13-7-11-22-9-5-4-6-10-22/h4-12,18-19H,3,13-17,20H2,1-2H3/b11-7+
• InChIKey: PTXIOKFAIMDXHO-YRNVUSSQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 51.717106 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.093222
• LogD (pH = 7.4): 4.6168246
• Log P: 4.629983
• 摩尔折射率: 139.247 cm^3

Provided by Chembridge

• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.7