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

• ChemBase编号: 781079
• 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)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)CCN(C1CCN(C1)C)C
• InChI: InChI=1S/C20H30N4O3/c1-21-10-8-16(14-21)22(2)11-9-19(25)23-12-13-24(20(26)15-23)17-6-4-5-7-18(17)27-3/h4-7,16H,8-15H2,1-3H3
• InChIKey: FPPGZGRVCCGUGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.25643
• 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: 40.792484 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: 0.75
• LOG S: -2.57
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6