(1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 457412
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC(CO)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H30N4O2/c1-16-7-5-12-25-18(14-23-9-6-8-17(13-23)15-26)19(22-20(16)25)21(27)24-10-3-2-4-11-24/h5,7,12,17,26H,2-4,6,8-11,13-15H2,1H3
• InChIKey: ABJYFJBYKXWPPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[8-methyl-2-(piperidin-1-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.431446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7602147
• LogD (pH = 7.4): 0.9641108
• Log P: 1.4887947
• 摩尔折射率: 108.4831 cm^3
• 极化性: 40.676685 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: 0.76
• LOG S: -2.55
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4