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

• ChemBase编号: 846765
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: N1(C(=O)CN(C(=O)CCN(C2CN(CC2)C)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)N1CCN(C(=O)C1)c1ccccc1Cl)C
• InChI: InChI=1S/C19H27ClN4O2/c1-21-9-7-15(13-21)22(2)10-8-18(25)23-11-12-24(19(26)14-23)17-6-4-3-5-16(17)20/h3-6,15H,7-14H2,1-2H3
• InChIKey: IFIVGIJONFWDBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.271286
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9995637
• LogD (pH = 7.4): -1.5496804
• Log P: 0.72129244
• 摩尔折射率: 103.287 cm^3
• 极化性: 40.15981 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: 1.23
• LOG S: -3.01
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5