1-cyclopentyl-4-(2,3,6-trimethylquinoline-4-carbonyl)piperazin-2-one

• ChemBase编号: 560145
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(C(=O)N2CC(=O)N(CC2)C2CCCC2)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1CCN(C(=O)C1)C1CCCC1)c(c(n2)C)C
• InChI: InChI=1S/C22H27N3O2/c1-14-8-9-19-18(12-14)21(15(2)16(3)23-19)22(27)24-10-11-25(20(26)13-24)17-6-4-5-7-17/h8-9,12,17H,4-7,10-11,13H2,1-3H3
• InChIKey: UZWUMOSXLUQHNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(2,3,6-trimethylquinoline-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-(2,3,6-trimethylquinoline-4-carbonyl)piperazin-2-one
• 别名: 1-cyclopentyl-4-[(2,3,6-trimethyl-4-quinolinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.417656
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8771274
• LogD (pH = 7.4): 2.888528
• Log P: 2.8886757
• 摩尔折射率: 105.6694 cm^3
• 极化性: 41.396454 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: 2.34
• LOG S: -3.86
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2