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

• ChemBase编号: 527455
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: N1(C(=O)CN(C(=O)c2ccc(N3CCCC3)cc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C21H22ClN3O2/c22-17-4-3-5-19(14-17)25-13-12-24(15-20(25)26)21(27)16-6-8-18(9-7-16)23-10-1-2-11-23/h3-9,14H,1-2,10-13,15H2
• InChIKey: ZICQAQBEAJAZCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.28862
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9884834
• LogD (pH = 7.4): 2.9938812
• Log P: 2.9939506
• 摩尔折射率: 107.213 cm^3
• 极化性: 40.239258 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.04
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3