8-methoxy-4-methyl-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline

• ChemBase编号: 831203
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(n(ccn1)C(C)C)C1CN(c2nc3c(c(c2)C)cccc3OC)CCC1
• Canonical SMILES: COc1cccc2c1nc(cc2C)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C22H28N4O/c1-15(2)26-12-10-23-22(26)17-7-6-11-25(14-17)20-13-16(3)18-8-5-9-19(27-4)21(18)24-20/h5,8-10,12-13,15,17H,6-7,11,14H2,1-4H3
• InChIKey: HMHYKDUVLYDRCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-4-methyl-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline
• IUPAC传统名: 2-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-8-methoxy-4-methylquinoline
• 别名: 2-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-8-methoxy-4-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.614184
• LogD (pH = 7.4): 4.508229
• Log P: 4.6164155
• 摩尔折射率: 109.3276 cm^3
• 极化性: 42.637573 Å^3
• 极化表面积: 43.18 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: 2.32
• LOG S: -3.84
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4