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

• ChemBase编号: 760912
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)CN)CC2)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H26N6O/c1-14-3-4-20-18(9-14)19(10-15(2)23-20)21(28)26-7-5-16(6-8-26)12-27-13-17(11-22)24-25-27/h3-4,9-10,13,16H,5-8,11-12,22H2,1-2H3
• InChIKey: TWWJERXTSOXEIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97229135
• LogD (pH = 7.4): 0.69787186
• Log P: 1.5983922
• 摩尔折射率: 120.0344 cm^3
• 极化性: 42.436943 Å^3
• 极化表面积: 89.93 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: 1
• Log P: 0.8
• LOG S: -2.64
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4