1-(3-chlorophenyl)-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one

• ChemBase编号: 370673
• 分子式: C22H24ClN3O2
• 平均质量: 397.89786
• 单一同位素质量: 397.1557047
• SMILES: N1(C(=O)CN(C(=O)c2ccc(CN3CCCC3)cc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C22H24ClN3O2/c23-19-4-3-5-20(14-19)26-13-12-25(16-21(26)27)22(28)18-8-6-17(7-9-18)15-24-10-1-2-11-24/h3-9,14H,1-2,10-13,15-16H2
• InChIKey: PXGXLVBAZXKFFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[4-(1-pyrrolidinylmethyl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.288623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41167933
• LogD (pH = 7.4): 1.1427486
• Log P: 2.8273034
• 摩尔折射率: 111.3271 cm^3
• 极化性: 42.4562 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.69
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4