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

• ChemBase编号: 748313
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CN(C(=O)CCN(C2CN(CC2)C)C)CC1)c1ccc(cc1)C
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H30N4O2/c1-16-4-6-17(7-5-16)24-13-12-23(15-20(24)26)19(25)9-11-22(3)18-8-10-21(2)14-18/h4-7,18H,8-15H2,1-3H3
• InChIKey: SCNRUTPIZHBZPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.306
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.090187
• LogD (pH = 7.4): -1.6403036
• Log P: 0.6306691
• 摩尔折射率: 103.5234 cm^3
• 极化性: 40.032112 Å^3
• 极化表面积: 47.1 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: 0.98
• LOG S: -2.65
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5