1-(3-chlorophenyl)-5-methyl-4-(quinolin-5-ylmethyl)piperazin-2-one

• ChemBase编号: 562488
• 分子式: C21H20ClN3O
• 平均质量: 365.856
• 单一同位素质量: 365.12948996
• SMILES: N1(C(=O)CN(Cc2c3c(nccc3)ccc2)C(C1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H20ClN3O/c1-15-12-25(18-7-3-6-17(22)11-18)21(26)14-24(15)13-16-5-2-9-20-19(16)8-4-10-23-20/h2-11,15H,12-14H2,1H3
• InChIKey: XSSQQYVYNSDZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-5-methyl-4-(quinolin-5-ylmethyl)piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-5-methyl-4-(quinolin-5-ylmethyl)piperazin-2-one
• 别名: 1-(3-chlorophenyl)-5-methyl-4-(5-quinolinylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.52011
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5431516
• LogD (pH = 7.4): 3.6304812
• Log P: 3.6977432
• 摩尔折射率: 103.2544 cm^3
• 极化性: 41.456017 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.04
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3