6,7-dimethoxy-4-methyl-2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]quinoline

• ChemBase编号: 634620
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc2c(cc(c(c2)OC)OC)c(c1)C)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: COc1cc2nc(cc(c2cc1OC)C)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C20H25N5O2/c1-13-9-19(22-16-11-18(27-4)17(26-3)10-15(13)16)25-7-5-14(6-8-25)20-23-21-12-24(20)2/h9-12,14H,5-8H2,1-4H3
• InChIKey: DHQVHPSCWLEPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-4-methyl-2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]quinoline
• IUPAC传统名: 6,7-dimethoxy-4-methyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]quinoline
• 别名: 6,7-dimethoxy-4-methyl-2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1146965
• LogD (pH = 7.4): 2.374093
• Log P: 2.569002
• 摩尔折射率: 106.9936 cm^3
• 极化性: 40.55955 Å^3
• 极化表面积: 65.3 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: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4