1-[(3-methylphenyl)methyl]-4-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}piperazin-2-one

• ChemBase编号: 538025
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CC(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)20-22-8-9-25(20)17(4)21(27)24-11-10-23(19(26)14-24)13-18-7-5-6-16(3)12-18/h5-9,12,15,17H,10-11,13-14H2,1-4H3
• InChIKey: AUNCVHORRKPAAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-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-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.414345
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3662722
• LogD (pH = 7.4): 2.184348
• Log P: 2.3169582
• 摩尔折射率: 105.1307 cm^3
• 极化性: 40.365097 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.65
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5