4-(isoquinoline-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 679805
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C22H21N3O2/c1-15-6-8-18(9-7-15)25-13-16(2)24(14-21(25)26)22(27)20-5-3-4-17-12-23-11-10-19(17)20/h3-12,16H,13-14H2,1-2H3
• InChIKey: FJGUDFUPDDFDGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(isoquinoline-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(isoquinoline-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(5-isoquinolinylcarbonyl)-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.28332
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5628593
• LogD (pH = 7.4): 2.5776722
• Log P: 2.5778654
• 摩尔折射率: 104.1919 cm^3
• 极化性: 40.817764 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.4
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2