8-chloro-4-[4-(cyclobutylmethyl)piperazine-1-carbonyl]-2-methylquinoline

• ChemBase编号: 664729
• 分子式: C20H24ClN3O
• 平均质量: 357.87706
• 单一同位素质量: 357.16079008
• SMILES: c1(C(=O)N2CCN(CC3CCC3)CC2)c2c(nc(c1)C)c(Cl)ccc2
• Canonical SMILES: O=C(c1cc(C)nc2c1cccc2Cl)N1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C20H24ClN3O/c1-14-12-17(16-6-3-7-18(21)19(16)22-14)20(25)24-10-8-23(9-11-24)13-15-4-2-5-15/h3,6-7,12,15H,2,4-5,8-11,13H2,1H3
• InChIKey: XUWLZYZAQFQGEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-4-[4-(cyclobutylmethyl)piperazine-1-carbonyl]-2-methylquinoline
• IUPAC传统名: 8-chloro-4-[4-(cyclobutylmethyl)piperazine-1-carbonyl]-2-methylquinoline
• 别名: 8-chloro-4-{[4-(cyclobutylmethyl)piperazin-1-yl]carbonyl}-2-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8818868
• LogD (pH = 7.4): 2.629152
• Log P: 3.2365732
• 摩尔折射率: 100.8405 cm^3
• 极化性: 40.075245 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.05
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3