5-methoxy-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 630420
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C19H25N3O4/c1-13-3-4-15(26-13)12-22-7-5-14(6-8-22)10-21-19(24)16-9-17(23)18(25-2)11-20-16/h3-4,9,11,14H,5-8,10,12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: PQMYPCJBCVTCLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4-oxo-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.304938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6327949
• LogD (pH = 7.4): 0.09553518
• Log P: 0.4595714
• 摩尔折射率: 100.7815 cm^3
• 极化性: 37.463478 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.92
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 6