2-{1-[1-(2,6-dimethylquinoline-4-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine

• ChemBase编号: 858470
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2c3c(nc(c2)C)ccc(c3)C)CC1)C(N)(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C22H28N6O/c1-14-5-6-19-17(11-14)18(12-15(2)24-19)21(29)27-9-7-16(8-10-27)28-13-20(25-26-28)22(3,4)23/h5-6,11-13,16H,7-10,23H2,1-4H3
• InChIKey: MHVUMBBMAZDNSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(2,6-dimethylquinoline-4-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine
• IUPAC传统名: 2-{1-[1-(2,6-dimethylquinoline-4-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-amine
• 别名: 2-(1-{1-[(2,6-dimethylquinolin-4-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6845734
• LogD (pH = 7.4): 0.8002587
• Log P: 2.1393216
• 摩尔折射率: 124.4236 cm^3
• 极化性: 44.360367 Å^3
• 极化表面积: 89.93 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: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.82
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3