1-(cyclohexylmethyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 445099
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12n(c(cn1)CNC(=O)C1CN(C(=O)CC1)CC1CCCCC1)cccc2C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C22H30N4O2/c1-16-6-5-11-26-19(12-23-21(16)26)13-24-22(28)18-9-10-20(27)25(15-18)14-17-7-3-2-4-8-17/h5-6,11-12,17-18H,2-4,7-10,13-15H2,1H3,(H,24,28)
• InChIKey: ODEVINMESFITED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.50113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1797767
• LogD (pH = 7.4): 1.8984202
• Log P: 1.9425033
• 摩尔折射率: 109.7151 cm^3
• 极化性: 41.790607 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.16
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5