4-(1H-imidazol-1-ylmethyl)-1-(2,3,6-trimethylquinoline-4-carbonyl)piperidin-4-ol

• ChemBase编号: 472501
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N2CCC(CC2)(Cn2cncc2)O)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1CCC(CC1)(O)Cn1cncc1)c(c(n2)C)C
• InChI: InChI=1S/C22H26N4O2/c1-15-4-5-19-18(12-15)20(16(2)17(3)24-19)21(27)26-9-6-22(28,7-10-26)13-25-11-8-23-14-25/h4-5,8,11-12,14,28H,6-7,9-10,13H2,1-3H3
• InChIKey: CJSNRVOFJKNYRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-(2,3,6-trimethylquinoline-4-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-(2,3,6-trimethylquinoline-4-carbonyl)piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[(2,3,6-trimethylquinolin-4-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.251577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1935233
• LogD (pH = 7.4): 1.6699296
• Log P: 1.7358611
• 摩尔折射率: 109.0794 cm^3
• 极化性: 42.336956 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.12
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3