1-[(4-methylphenyl)methyl]-4-(quinolin-5-ylmethyl)piperazin-2-one

• ChemBase编号: 411552
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: N1(C(=O)CN(Cc2c3c(nccc3)ccc2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1cccc2c1cccn2
• InChI: InChI=1S/C22H23N3O/c1-17-7-9-18(10-8-17)14-25-13-12-24(16-22(25)26)15-19-4-2-6-21-20(19)5-3-11-23-21/h2-11H,12-16H2,1H3
• InChIKey: VLMWNLIWWKAXCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-(quinolin-5-ylmethyl)piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-(quinolin-5-ylmethyl)piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-(5-quinolinylmethyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0572135
• LogD (pH = 7.4): 3.1824644
• Log P: 3.2570596
• 摩尔折射率: 103.907 cm^3
• 极化性: 41.419876 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.2
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4