1-cyclopentyl-N-[1-(furan-2-yl)ethyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 325724
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(c1occc1)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NC(c1ccco1)C
• InChI: InChI=1S/C23H29N3O4/c1-16(20-10-7-13-30-20)24-22(28)18-14-26(17-8-3-4-9-17)15-19(21(18)27)23(29)25-11-5-2-6-12-25/h7,10,13-17H,2-6,8-9,11-12H2,1H3,(H,24,28)
• InChIKey: UQIVXMDHCAKEJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[1-(furan-2-yl)ethyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[1-(furan-2-yl)ethyl]-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-[1-(2-furyl)ethyl]-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.872967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2947907
• LogD (pH = 7.4): 2.2947903
• Log P: 2.2947915
• 摩尔折射率: 113.3717 cm^3
• 极化性: 43.16487 Å^3
• 极化表面积: 82.86 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: 1
• Log P: 1.14
• LOG S: -5.74
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 5