1-(3-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 525805
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12n(c(CC(=O)N3CC(Cn4nnc(c4)CO)CCC3)cn1)cccc2C
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C19H24N6O2/c1-14-4-2-7-25-17(9-20-19(14)25)8-18(27)23-6-3-5-15(10-23)11-24-12-16(13-26)21-22-24/h2,4,7,9,12,15,26H,3,5-6,8,10-11,13H2,1H3
• InChIKey: SWVHGNMPGZRCIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: [1-({1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• 极化性: 38.27209 Å^3
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.9048605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6499982
• LogD (pH = 7.4): 0.09297946
• Log P: 0.14427604
• 摩尔折射率: 113.5726 cm^3

Provided by Chembridge

• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.05