4-(isoquinoline-1-carbonyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 583472
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: N1(C(=O)c2c3c(ccn2)cccc3)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C22H21N3O2/c1-15-6-5-8-18(12-15)25-13-16(2)24(14-20(25)26)22(27)21-19-9-4-3-7-17(19)10-11-23-21/h3-12,16H,13-14H2,1-2H3
• InChIKey: HCIXHYRLOHKIBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(isoquinoline-1-carbonyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(isoquinoline-1-carbonyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-(1-isoquinolinylcarbonyl)-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.278091
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.963679
• LogD (pH = 7.4): 2.963715
• Log P: 2.9637156
• 摩尔折射率: 103.8199 cm^3
• 极化性: 40.824673 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: 2.46
• LOG S: -3.92
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2