1-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 761541
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C19H25N3O3/c1-14-5-6-16(25-14)13-22-10-7-15(8-11-22)12-20-18(23)17-4-3-9-21(2)19(17)24/h3-6,9,15H,7-8,10-13H2,1-2H3,(H,20,23)
• InChIKey: PXHZQCWWLWKJOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.939145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1758373
• LogD (pH = 7.4): -0.42821744
• Log P: 0.71620244
• 摩尔折射率: 98.1575 cm^3
• 极化性: 36.75009 Å^3
• 极化表面积: 65.79 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: 0.51
• LOG S: -2.14
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 5