1-(4-methylphenyl)-4-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}piperazin-2-one

• ChemBase编号: 354666
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)19-21-9-10-23(19)16(4)20(26)22-11-12-24(18(25)13-22)17-7-5-15(3)6-8-17/h5-10,14,16H,11-13H2,1-4H3
• InChIKey: PEMYGTSTEVQLPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}piperazin-2-one
• IUPAC传统名: 4-[2-(2-isopropylimidazol-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.303753
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2997575
• LogD (pH = 7.4): 2.1178336
• Log P: 2.2504435
• 摩尔折射率: 100.2957 cm^3
• 极化性: 38.515007 Å^3

Provided by Chembridge

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.58