[3-(hydroxymethyl)-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 719261
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(CO)(CO)CCC1)C(=O)N1CCCC1
• Canonical SMILES: OCC1(CO)CCCN(C1)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H28N4O3/c25-14-20(15-26)7-5-8-22(13-20)12-16-18(19(27)23-9-3-4-10-23)21-17-6-1-2-11-24(16)17/h1-2,6,11,25-26H,3-5,7-10,12-15H2
• InChIKey: JQTQDBQTCLAFMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(hydroxymethyl)-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(hydroxymethyl)-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-yl]methanol
• 别名: (1-{[2-(pyrrolidin-1-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine-3,3-diyl)dimethanol

理论计算性质

JChem

• Acid pKa: 14.700164
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0609155
• LogD (pH = 7.4): -0.5135953
• Log P: -0.25761497
• 摩尔折射率: 104.9585 cm^3
• 极化性: 39.5493 Å^3
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.13
• LOG S: -2.26
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 5