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

• ChemBase编号: 533579
• 分子式: C30H34ClN3O3
• 平均质量: 520.06226
• 单一同位素质量: 519.22886964
• SMILES: c1(c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COCc1n(CCc2cccc(c2)Cl)c(C)cc(=O)c1C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C30H34ClN3O3/c1-23-20-28(35)29(27(22-37-2)34(23)15-13-25-10-6-12-26(31)21-25)30(36)33-18-16-32(17-19-33)14-7-11-24-8-4-3-5-9-24/h3-12,20-21H,13-19,22H2,1-2H3/b11-7+
• InChIKey: BCRYJWDKWLQTTI-YRNVUSSQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridin-4-one
• 别名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-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): 4.146741
• LogD (pH = 7.4): 4.6703434
• Log P: 4.6835017
• 摩尔折射率: 153.6878 cm^3
• 极化性: 57.383175 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -5.38
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 8