1-(4-methoxyphenyl)-4-{3-[methyl(1-methylpyrrolidin-3-yl)amino]propanoyl}piperazin-2-one

• ChemBase编号: 657419
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CN(C(=O)CCN(C2CN(CC2)C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)CCN(C1CCN(C1)C)C
• InChI: InChI=1S/C20H30N4O3/c1-21-10-8-17(14-21)22(2)11-9-19(25)23-12-13-24(20(26)15-23)16-4-6-18(27-3)7-5-16/h4-7,17H,8-15H2,1-3H3
• InChIKey: LCGNLOHGNIDXRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-{3-[methyl(1-methylpyrrolidin-3-yl)amino]propanoyl}piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-4-{3-[methyl(1-methylpyrrolidin-3-yl)amino]propanoyl}piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-4-[N-methyl-N-(1-methyl-3-pyrrolidinyl)-beta-alanyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.308471
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7612796
• LogD (pH = 7.4): -2.3113964
• Log P: -0.04042352
• 摩尔折射率: 104.9454 cm^3
• 极化性: 40.790302 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.52
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6