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

• ChemBase编号: 757135
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCC(Cn2nnc(c2)C(O)C)CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCC(CC1)Cn1nnc(c1)C(O)C
• InChI: InChI=1S/C19H24N6O2/c1-13-3-6-24-11-17(20-18(24)9-13)19(27)23-7-4-15(5-8-23)10-25-12-16(14(2)26)21-22-25/h3,6,9,11-12,14-15,26H,4-5,7-8,10H2,1-2H3
• InChIKey: JZPIYEZGKAEMQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.818934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.152366
• LogD (pH = 7.4): 1.1571064
• Log P: 1.1571673
• 摩尔折射率: 113.8644 cm^3
• 极化性: 37.99443 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: -0.26
• LOG S: -2.98
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 4