N-(furan-2-ylmethyl)-1-(2-methylpropyl)-4-oxo-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 744473
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)c(=O)c(cn(c1)CC(C)C)C(=O)NCc1occc1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCCCC2c2cccnc2)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C26H30N4O4/c1-18(2)15-29-16-21(25(32)28-14-20-8-6-12-34-20)24(31)22(17-29)26(33)30-11-4-3-9-23(30)19-7-5-10-27-13-19/h5-8,10,12-13,16-18,23H,3-4,9,11,14-15H2,1-2H3,(H,28,32)
• InChIKey: UJKNNZLSEHKAKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-(2-methylpropyl)-4-oxo-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-(2-methylpropyl)-4-oxo-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyridine-3-carboxamide
• 别名: N-(2-furylmethyl)-1-isobutyl-4-oxo-5-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.039827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.265798
• LogD (pH = 7.4): 2.3334317
• Log P: 2.3343856
• 摩尔折射率: 128.4098 cm^3
• 极化性: 48.892235 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -5.22
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 6