1-(3-methoxyphenyl)-4-[(6-methylquinolin-5-yl)methyl]piperazin-2-one

• ChemBase编号: 791881
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(C(=O)CN(Cc2c3c(nccc3)ccc2C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C22H23N3O2/c1-16-8-9-21-19(7-4-10-23-21)20(16)14-24-11-12-25(22(26)15-24)17-5-3-6-18(13-17)27-2/h3-10,13H,11-12,14-15H2,1-2H3
• InChIKey: NLUXLOJPFPGFED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-[(6-methylquinolin-5-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-[(6-methylquinolin-5-yl)methyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-[(6-methyl-5-quinolinyl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.527836
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8828006
• LogD (pH = 7.4): 2.966384
• Log P: 3.0328736
• 摩尔折射率: 105.5352 cm^3
• 极化性: 42.04666 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.41
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4