1-cyclopentyl-4-(2,8-dimethylquinoline-4-carbonyl)piperazin-2-one

• ChemBase编号: 439329
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCC1)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C21H25N3O2/c1-14-6-5-9-17-18(12-15(2)22-20(14)17)21(26)23-10-11-24(19(25)13-23)16-7-3-4-8-16/h5-6,9,12,16H,3-4,7-8,10-11,13H2,1-2H3
• InChIKey: SGNBVHVIBPNUMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(2,8-dimethylquinoline-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-(2,8-dimethylquinoline-4-carbonyl)piperazin-2-one
• 别名: 1-cyclopentyl-4-[(2,8-dimethyl-4-quinolinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.417662
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3715472
• LogD (pH = 7.4): 2.3752074
• Log P: 2.3752542
• 摩尔折射率: 100.6282 cm^3
• 极化性: 39.63318 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.37
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2