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

• ChemBase编号: 841366
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(O)(CCC1)CC)C(=O)N1CCCC1
• Canonical SMILES: CCC1(O)CCCN(C1)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H28N4O2/c1-2-20(26)9-7-10-22(15-20)14-16-18(19(25)23-11-5-6-12-23)21-17-8-3-4-13-24(16)17/h3-4,8,13,26H,2,5-7,9-12,14-15H2,1H3
• InChIKey: MHNSNHSITWHZCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.418896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1538529
• LogD (pH = 7.4): 0.60757035
• Log P: 1.2891492
• 摩尔折射率: 103.0631 cm^3
• 极化性: 38.913666 Å^3
• 极化表面积: 61.08 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.34
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4