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

• ChemBase编号: 739947
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CN(C(=O)CCCn2c(ncc2)C)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C20H26N4O3/c1-16-21-8-10-22(16)9-4-7-19(25)24-12-11-23(20(26)15-24)14-17-5-3-6-18(13-17)27-2/h3,5-6,8,10,13H,4,7,9,11-12,14-15H2,1-2H3
• InChIKey: PKXHNMIPIHMFET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416948
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.65365654
• LogD (pH = 7.4): 0.11418622
• Log P: 0.35925308
• 摩尔折射率: 102.3118 cm^3
• 极化性: 39.292576 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.34
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7