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

• ChemBase编号: 787575
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1c(c(CN2C(C(=O)NCC2)CC)cc2c1cc(cc2)OC)c1cc(ccc1)C
• Canonical SMILES: CCC1C(=O)NCCN1Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C24H27N3O2/c1-4-22-24(28)25-10-11-27(22)15-19-13-17-8-9-20(29-3)14-21(17)26-23(19)18-7-5-6-16(2)12-18/h5-9,12-14,22H,4,10-11,15H2,1-3H3,(H,25,28)
• InChIKey: CDSYYLNVESXZMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.216489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6516244
• LogD (pH = 7.4): 4.092772
• Log P: 4.2756014
• 摩尔折射率: 114.643 cm^3
• 极化性: 47.154385 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.77
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5