N-(1-benzylpiperidin-4-yl)-2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 496691
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: c1(c(n(c(cc1=O)C)Cc1oc(cc1)C)CC)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCc1n(Cc2ccc(o2)C)c(C)cc(=O)c1C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H33N3O3/c1-4-24-26(25(31)16-19(2)30(24)18-23-11-10-20(3)33-23)27(32)28-22-12-14-29(15-13-22)17-21-8-6-5-7-9-21/h5-11,16,22H,4,12-15,17-18H2,1-3H3,(H,28,32)
• InChIKey: IPVUYLZFSGBWPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxopyridine-3-carboxamide
• 别名: N-(1-benzyl-4-piperidinyl)-2-ethyl-6-methyl-1-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.106686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8993553
• LogD (pH = 7.4): 2.657904
• Log P: 3.3230042
• 摩尔折射率: 134.0834 cm^3
• 极化性: 50.01594 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.27
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 6