8-chloro-4-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-2-methylquinoline

• ChemBase编号: 612787
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: C(=O)(N1CC(N(CC1)C(C)C)CC)c1c2c(nc(c1)C)c(Cl)ccc2
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1cc(C)nc2c1cccc2Cl
• InChI: InChI=1S/C20H26ClN3O/c1-5-15-12-23(9-10-24(15)13(2)3)20(25)17-11-14(4)22-19-16(17)7-6-8-18(19)21/h6-8,11,13,15H,5,9-10,12H2,1-4H3
• InChIKey: QBSSPZVEDUQZTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-4-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-2-methylquinoline
• IUPAC传统名: 8-chloro-4-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-2-methylquinoline
• 别名: 8-chloro-4-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-2-methylquinoline

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.1916823
• LogD (pH = 7.4): 2.9620173
• Log P: 3.7239077
• 摩尔折射率: 102.4077 cm^3
• 极化性: 40.80766 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 3.05
• LOG S: -4.43
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3