2-(1-{[1-(6-methylquinoline-4-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase编号: 544377
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(nnn(c1)CC1CCN(C(=O)c2c3c(ncc2)ccc(c3)C)CC1)C(O)(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)C(=O)N1CCC(CC1)Cn1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C22H27N5O2/c1-15-4-5-19-18(12-15)17(6-9-23-19)21(28)26-10-7-16(8-11-26)13-27-14-20(24-25-27)22(2,3)29/h4-6,9,12,14,16,29H,7-8,10-11,13H2,1-3H3
• InChIKey: MFFRXLPDTBMUAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(6-methylquinoline-4-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC传统名: 2-(1-{[1-(6-methylquinoline-4-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)propan-2-ol
• 别名: 2-[1-({1-[(6-methylquinolin-4-yl)carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.692929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5742736
• LogD (pH = 7.4): 2.5754192
• Log P: 2.575434
• 摩尔折射率: 122.9926 cm^3
• 极化性: 43.44527 Å^3
• 极化表面积: 84.14 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: 1.02
• LOG S: -2.94
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4