1-[(3-methylphenyl)methyl]-4-[3-(1-methylpiperidin-3-yl)propanoyl]piperazin-2-one

• ChemBase编号: 713667
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CN(C(=O)CCC2CN(CCC2)C)CC1)Cc1cc(ccc1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCN(C(=O)C1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H31N3O2/c1-17-5-3-6-19(13-17)15-23-11-12-24(16-21(23)26)20(25)9-8-18-7-4-10-22(2)14-18/h3,5-6,13,18H,4,7-12,14-16H2,1-2H3
• InChIKey: JCWKWICUKVYVAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-[3-(1-methylpiperidin-3-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-[3-(1-methylpiperidin-3-yl)propanoyl]piperazin-2-one
• 别名: 1-(3-methylbenzyl)-4-[3-(1-methylpiperidin-3-yl)propanoyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.416964
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4441046
• LogD (pH = 7.4): 0.10495914
• Log P: 1.7995759
• 摩尔折射率: 104.4697 cm^3
• 极化性: 40.35726 Å^3
• 极化表面积: 43.86 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: 3.03
• LOG S: -4.39
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5