N-(1-cycloheptylpiperidin-3-yl)-7-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 526192
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C21H30N4O/c1-16-10-12-25-15-19(23-20(25)13-16)21(26)22-17-7-6-11-24(14-17)18-8-4-2-3-5-9-18/h10,12-13,15,17-18H,2-9,11,14H2,1H3,(H,22,26)
• InChIKey: VIAYIUNMGSJGDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-7-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.762535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13928083
• LogD (pH = 7.4): 1.5816272
• Log P: 3.4611857
• 摩尔折射率: 105.4262 cm^3
• 极化性: 40.059204 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: -4.92
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3