1-cyclopentyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 631132
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1nc2n(c1)c(ccc2)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C26H31N5O3/c1-18-8-7-11-23-28-19(15-31(18)23)14-27-25(33)21-16-30(20-9-3-4-10-20)17-22(24(21)32)26(34)29-12-5-2-6-13-29/h7-8,11,15-17,20H,2-6,9-10,12-14H2,1H3,(H,27,33)
• InChIKey: LKBCIKKXNODMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.596909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3184395
• LogD (pH = 7.4): 1.8696344
• Log P: 1.8853067
• 摩尔折射率: 131.0679 cm^3
• 极化性: 49.165997 Å^3
• 极化表面积: 87.02 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -6.65
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 5