2,8-dimethyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 487878
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(C(=O)N2CCN(CC2)C(C)C)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cc(C)nc2c1cccc2C)C
• InChI: InChI=1S/C19H25N3O/c1-13(2)21-8-10-22(11-9-21)19(23)17-12-15(4)20-18-14(3)6-5-7-16(17)18/h5-7,12-13H,8-11H2,1-4H3
• InChIKey: RVHVJRQMEKIOSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 4-(4-isopropylpiperazine-1-carbonyl)-2,8-dimethylquinoline
• 别名: 4-[(4-isopropylpiperazin-1-yl)carbonyl]-2,8-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6807967
• LogD (pH = 7.4): 2.3289666
• Log P: 2.694187
• 摩尔折射率: 93.7013 cm^3
• 极化性: 37.02986 Å^3
• 极化表面积: 36.44 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: 3.45
• LOG S: -4.42
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2