N-{[1-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 347355
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CC(CNC(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1c(C)oc2c1C(=O)CCC2)N1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C22H25N3O4/c1-14-19(20-17(26)7-2-8-18(20)29-14)22(28)25-10-4-5-15(13-25)11-24-21(27)16-6-3-9-23-12-16/h3,6,9,12,15H,2,4-5,7-8,10-11,13H2,1H3,(H,24,27)
• InChIKey: JMBIKCAUFBFFDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: N-({1-[(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]piperidin-3-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.819907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8465959
• LogD (pH = 7.4): 0.8516366
• Log P: 0.8517015
• 摩尔折射率: 108.9515 cm^3
• 极化性: 40.391247 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.98
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4