1-(cyclohexylmethyl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 471477
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n2c(nc1)cccc2)CN(C(=O)C1CN(C(=O)CC1)CC1CCCCC1)C
• Canonical SMILES: O=C(N(Cc1cnc2n1cccc2)C)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c1-24(16-19-13-23-20-9-5-6-12-26(19)20)22(28)18-10-11-21(27)25(15-18)14-17-7-3-2-4-8-17/h5-6,9,12-13,17-18H,2-4,7-8,10-11,14-16H2,1H3
• InChIKey: MIJOYZLNKUTOGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0139698
• LogD (pH = 7.4): 1.6271579
• Log P: 1.652758
• 摩尔折射率: 109.5706 cm^3
• 极化性: 41.867496 Å^3
• 极化表面积: 57.92 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.79
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 5