N3-(1-benzylpiperidin-4-yl)-N5-(furan-2-ylmethyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 581300
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1occc1)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC2CCN(CC2)Cc2ccccc2)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C28H34N4O4/c1-20(2)16-32-18-24(27(34)29-15-23-9-6-14-36-23)26(33)25(19-32)28(35)30-22-10-12-31(13-11-22)17-21-7-4-3-5-8-21/h3-9,14,18-20,22H,10-13,15-17H2,1-2H3,(H,29,34)(H,30,35)
• InChIKey: NGXGEDFZNUQPQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(1-benzylpiperidin-4-yl)-N5-(furan-2-ylmethyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(1-benzylpiperidin-4-yl)-N5-(furan-2-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(1-benzyl-4-piperidinyl)-N'-(2-furylmethyl)-1-isobutyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.174542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.021406408
• LogD (pH = 7.4): 1.7799537
• Log P: 2.4450548
• 摩尔折射率: 139.3089 cm^3
• 极化性: 53.146633 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -5.67
• 极化表面积: 96.58 Å^2
• 可自由旋转的化学键: 8