6-chloro-4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methylquinoline

• ChemBase编号: 772961
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)c2c(nc(c1)C)ccc(c2)Cl
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cc(C)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C21H23ClN4O/c1-3-25-11-8-23-20(25)15-6-9-26(10-7-15)21(27)18-12-14(2)24-19-5-4-16(22)13-17(18)19/h4-5,8,11-13,15H,3,6-7,9-10H2,1-2H3
• InChIKey: CRPLGKIZWDVUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methylquinoline
• IUPAC传统名: 6-chloro-4-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2-methylquinoline
• 别名: 6-chloro-4-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3360996
• LogD (pH = 7.4): 2.9882817
• Log P: 3.0190887
• 摩尔折射率: 107.0844 cm^3
• 极化性: 41.89071 Å^3
• 极化表面积: 51.02 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: 2.31
• LOG S: -3.96
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3