4-(1H-imidazol-1-ylmethyl)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-ol

• ChemBase编号: 431815
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C18H21N5O2/c1-14-2-3-16-20-15(11-23(16)10-14)17(24)22-7-4-18(25,5-8-22)12-21-9-6-19-13-21/h2-3,6,9-11,13,25H,4-5,7-8,12H2,1H3
• InChIKey: QQHIQIRHISWAKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.251575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4336106
• LogD (pH = 7.4): 0.039678022
• Log P: 0.10556879
• 摩尔折射率: 95.0318 cm^3
• 极化性: 35.184803 Å^3
• 极化表面积: 75.66 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: -0.15
• LOG S: -2.86
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 3