{1-[(1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase编号: 690852
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CC(Cn2nnc(c2)CO)CCC1
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)C(=O)c1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C18H22N6O2/c1-13-4-6-22-11-16(19-17(22)7-13)18(26)23-5-2-3-14(8-23)9-24-10-15(12-25)20-21-24/h4,6-7,10-11,14,25H,2-3,5,8-9,12H2,1H3
• InChIKey: NKUCGDCKPLZCTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC传统名: {1-[(1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)methyl]-1,2,3-triazol-4-yl}methanol
• 别名: [1-({1-[(7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.9048605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62515885
• LogD (pH = 7.4): 0.6298989
• Log P: 0.6299599
• 摩尔折射率: 109.2717 cm^3
• 极化性: 36.238365 Å^3
• 极化表面积: 88.55 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: -0.07
• LOG S: -3.03
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 4