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

• ChemBase编号: 549824
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: n1c(c(CN2C(C(=O)NCC2)C)cc2c1cc(cc2)C)c1cc(ccc1)C
• Canonical SMILES: O=C1NCCN(C1C)Cc1cc2ccc(cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C23H25N3O/c1-15-5-4-6-19(11-15)22-20(14-26-10-9-24-23(27)17(26)3)13-18-8-7-16(2)12-21(18)25-22/h4-8,11-13,17H,9-10,14H2,1-3H3,(H,24,27)
• InChIKey: CBECBNDZKLSBTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.325215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0174778
• LogD (pH = 7.4): 4.306657
• Log P: 4.424172
• 摩尔折射率: 108.697 cm^3
• 极化性: 44.607265 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: 2.88
• LOG S: -4.28
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3