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

• ChemBase编号: 593030
• 分子式: C28H30FN3O2
• 平均质量: 459.5551032
• 单一同位素质量: 459.23220544
• SMILES: c1(c(n(c(cc1=O)C)C)Cc1c(F)cccc1)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: Fc1ccccc1Cc1c(c(=O)cc(n1C)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C28H30FN3O2/c1-21-19-26(33)27(25(30(21)2)20-23-12-6-7-13-24(23)29)28(34)32-17-15-31(16-18-32)14-8-11-22-9-4-3-5-10-22/h3-13,19H,14-18,20H2,1-2H3/b11-8+
• InChIKey: SNHDIAWALZMZKO-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-1,6-dimethyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-1,6-dimethyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridin-4-one
• 别名: 2-(2-fluorobenzyl)-1,6-dimethyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.732374
• LogD (pH = 7.4): 4.255976
• Log P: 4.2691345
• 摩尔折射率: 138.0559 cm^3
• 极化性: 50.871826 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.0
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6