4-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 735073
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C1(=O)N(CCN(C1C)Cc1n(cnc1)C1CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-16-21(26)24(18-7-9-20(27-2)10-8-18)12-11-23(16)14-19-13-22-15-25(19)17-5-3-4-6-17/h7-10,13,15-17H,3-6,11-12,14H2,1-2H3
• InChIKey: GIIXHKHZLUPVKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[(3-cyclopentylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.565464
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7127571
• LogD (pH = 7.4): 2.2754626
• Log P: 2.3104708
• 摩尔折射率: 105.2088 cm^3
• 极化性: 40.691055 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.6
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5