8-methoxy-5-[1-methyl-5-(piperidin-1-yl)-1H-1,2,4-triazol-3-yl]quinoline

• ChemBase编号: 864851
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(n(nc1c1c2c(nccc2)c(cc1)OC)C)N1CCCCC1
• Canonical SMILES: COc1ccc(c2c1nccc2)c1nn(c(n1)N1CCCCC1)C
• InChI: InChI=1S/C18H21N5O/c1-22-18(23-11-4-3-5-12-23)20-17(21-22)14-8-9-15(24-2)16-13(14)7-6-10-19-16/h6-10H,3-5,11-12H2,1-2H3
• InChIKey: OOEGNBVHSYRRBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-5-[1-methyl-5-(piperidin-1-yl)-1H-1,2,4-triazol-3-yl]quinoline
• IUPAC传统名: 8-methoxy-5-[1-methyl-5-(piperidin-1-yl)-1,2,4-triazol-3-yl]quinoline
• 别名: 8-methoxy-5-(1-methyl-5-piperidin-1-yl-1H-1,2,4-triazol-3-yl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6716876
• LogD (pH = 7.4): 3.6721566
• Log P: 3.6721625
• 摩尔折射率: 115.975 cm^3
• 极化性: 37.053738 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.49
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3