1-cyclopentyl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 833871
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC1Oc2c(OC1)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C26H31N3O5/c30-24-20(25(31)27-14-19-17-33-22-10-4-5-11-23(22)34-19)15-29(18-8-2-3-9-18)16-21(24)26(32)28-12-6-1-7-13-28/h4-5,10-11,15-16,18-19H,1-3,6-9,12-14,17H2,(H,27,31)
• InChIKey: KEJKWBCFAUGWTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.982179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4681165
• LogD (pH = 7.4): 2.4681172
• Log P: 2.4681172
• 摩尔折射率: 126.666 cm^3
• 极化性: 48.772377 Å^3
• 极化表面积: 88.18 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: 1.61
• LOG S: -6.41
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5