N-(1-cycloheptylpiperidin-3-yl)-8-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 625346
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1c(cn2c1c(ccc2)C)C(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)c(C)ccc2)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C21H30N4O/c1-16-8-6-13-25-15-19(23-20(16)25)21(26)22-17-9-7-12-24(14-17)18-10-4-2-3-5-11-18/h6,8,13,15,17-18H,2-5,7,9-12,14H2,1H3,(H,22,26)
• InChIKey: AANHQTNNMWVVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-8-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.742734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13893627
• LogD (pH = 7.4): 1.5856699
• Log P: 3.4611857
• 摩尔折射率: 105.4262 cm^3
• 极化性: 40.05888 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -4.88
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3