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

• ChemBase编号: 370965
• 分子式: C29H40N4O2
• 平均质量: 476.6535
• 单一同位素质量: 476.31512654
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CCc1c(c(=O)cc(n1CCN1CCCCC1)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C29H40N4O2/c1-3-26-28(27(34)23-24(2)33(26)22-19-30-14-8-5-9-15-30)29(35)32-20-17-31(18-21-32)16-10-13-25-11-6-4-7-12-25/h4,6-7,10-13,23H,3,5,8-9,14-22H2,1-2H3/b13-10+
• InChIKey: BZYSIIUHCQTKEZ-JLHYYAGUSA-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-[2-(piperidin-1-yl)ethyl]-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-[2-(piperidin-1-yl)ethyl]pyridin-4-one
• 别名: 2-ethyl-6-methyl-3-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-1-[2-(1-piperidinyl)ethyl]-4(1H)-pyridinone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.68
• 极化表面积: 48.79 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.670301
• LogD (pH = 7.4): 2.967936
• Log P: 3.861639
• 摩尔折射率: 147.9056 cm^3
• 极化性: 55.33691 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 8