1-(3-methoxyphenyl)-4-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]piperazin-2-one

• ChemBase编号: 832848
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)CN(C(C(=O)N2CCCC2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(C(=O)N1CCCC1)C
• InChI: InChI=1S/C18H25N3O3/c1-14(18(23)19-8-3-4-9-19)20-10-11-21(17(22)13-20)15-6-5-7-16(12-15)24-2/h5-7,12,14H,3-4,8-11,13H2,1-2H3
• InChIKey: SUHLVNBSLQNLNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-[1-methyl-2-oxo-2-(1-pyrrolidinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.516834
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6113527
• LogD (pH = 7.4): 0.72856003
• Log P: 0.7302791
• 摩尔折射率: 91.6952 cm^3
• 极化性: 35.585125 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.34
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4