1-{1-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase编号: 648970
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)C(O)C)CC2)c(nc2c(c1)cccc2C)C
• Canonical SMILES: O=C(c1cc2cccc(c2nc1C)C)N1CCC(CC1)n1nnc(c1)C(O)C
• InChI: InChI=1S/C21H25N5O2/c1-13-5-4-6-16-11-18(14(2)22-20(13)16)21(28)25-9-7-17(8-10-25)26-12-19(15(3)27)23-24-26/h4-6,11-12,15,17,27H,7-10H2,1-3H3
• InChIKey: WYRQWJMDVFGCGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC传统名: 1-{1-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}ethanol
• 别名: 1-(1-{1-[(2,8-dimethyl-3-quinolinyl)carbonyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 13.81668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.801678
• LogD (pH = 7.4): 1.8132873
• Log P: 1.8134375
• 摩尔折射率: 118.0528 cm^3
• 极化性: 41.605183 Å^3
• 极化表面积: 84.14 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: 0.5
• LOG S: -2.39
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3