1-[(3-methoxyphenyl)methyl]-4-[3-(2-methyl-1H-imidazol-1-yl)butanoyl]piperazin-2-one

• ChemBase编号: 702651
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(ncc1)C)C(CC(=O)N1CC(=O)N(Cc2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CC(n1ccnc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-15(24-8-7-21-16(24)2)11-19(25)23-10-9-22(20(26)14-23)13-17-5-4-6-18(12-17)27-3/h4-8,12,15H,9-11,13-14H2,1-3H3
• InChIKey: RUPJTYRBPMAVLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-[3-(2-methyl-1H-imidazol-1-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-[3-(2-methylimidazol-1-yl)butanoyl]piperazin-2-one
• 别名: 1-(3-methoxybenzyl)-4-[3-(2-methyl-1H-imidazol-1-yl)butanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416904
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5219778
• LogD (pH = 7.4): 0.2532574
• Log P: 0.4871669
• 摩尔折射率: 101.9756 cm^3
• 极化性: 39.29233 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.45
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6