4-{2-[cyclopentyl(methyl)amino]acetyl}-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 833115
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CN(C(=O)CN(C2CCCC2)C)CC1)c1ccc(cc1)C
• Canonical SMILES: CN(C1CCCC1)CC(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O2/c1-15-7-9-17(10-8-15)22-12-11-21(14-19(22)24)18(23)13-20(2)16-5-3-4-6-16/h7-10,16H,3-6,11-14H2,1-2H3
• InChIKey: UEOXGXICQQTQCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[cyclopentyl(methyl)amino]acetyl}-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{2-[cyclopentyl(methyl)amino]acetyl}-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(N-cyclopentyl-N-methylglycyl)-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.304459
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8191725
• LogD (pH = 7.4): 0.9544739
• Log P: 1.7815119
• 摩尔折射率: 94.6515 cm^3
• 极化性: 36.66342 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.79
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4