3-butyl-1-methyl-4-(2,6,8-trimethylquinoline-4-carbonyl)piperazin-2-one

• ChemBase编号: 315592
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(cc(c3)C)C)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cc(C)nc2c1cc(C)cc2C
• InChI: InChI=1S/C22H29N3O2/c1-6-7-8-19-22(27)24(5)9-10-25(19)21(26)18-13-16(4)23-20-15(3)11-14(2)12-17(18)20/h11-13,19H,6-10H2,1-5H3
• InChIKey: XRXGZENGHQWXLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-(2,6,8-trimethylquinoline-4-carbonyl)piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-(2,6,8-trimethylquinoline-4-carbonyl)piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[(2,6,8-trimethyl-4-quinolinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.08897
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5096025
• LogD (pH = 7.4): 3.514337
• Log P: 3.5143976
• 摩尔折射率: 107.4761 cm^3
• 极化性: 42.12979 Å^3
• 极化表面积: 53.51 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: 2.93
• LOG S: -4.38
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4