4-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}piperazin-2-one

• ChemBase编号: 824004
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CC(=O)NCC1)c1cc(ccc1)C
• Canonical SMILES: O=C1NCCN(C1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C22H23N3O/c1-15-4-3-5-18(10-15)22-19(13-25-9-8-23-21(26)14-25)12-17-7-6-16(2)11-20(17)24-22/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,23,26)
• InChIKey: MWMBHAIBUYHAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}piperazin-2-one
• 别名: 4-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.338304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7024853
• LogD (pH = 7.4): 3.7883272
• Log P: 3.8554075
• 摩尔折射率: 104.2031 cm^3
• 极化性: 42.760242 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.38
• LOG S: -3.75
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3