1-cycloheptyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 481953
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n12c(nc(c1)CNC(=O)C1CN(C(=O)CC1)C1CCCCCC1)cccc2C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C22H30N4O2/c1-16-7-6-10-20-24-18(15-25(16)20)13-23-22(28)17-11-12-21(27)26(14-17)19-8-4-2-3-5-9-19/h6-7,10,15,17,19H,2-5,8-9,11-14H2,1H3,(H,23,28)
• InChIKey: LESDUHDCFSIVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.340853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3526522
• LogD (pH = 7.4): 1.90399
• Log P: 1.91967
• 摩尔折射率: 109.2941 cm^3
• 极化性: 41.791103 Å^3
• 极化表面积: 66.71 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: 3.03
• LOG S: -4.67
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4