N3-(1-benzylpiperidin-4-yl)-1-(cyclohexylmethyl)-N5-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 688539
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)CC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC1CC1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H38N4O3/c34-27-25(28(35)30-23-11-12-23)19-33(18-22-9-5-2-6-10-22)20-26(27)29(36)31-24-13-15-32(16-14-24)17-21-7-3-1-4-8-21/h1,3-4,7-8,19-20,22-24H,2,5-6,9-18H2,(H,30,35)(H,31,36)
• InChIKey: JSYGMVJIYBLGAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(1-benzylpiperidin-4-yl)-1-(cyclohexylmethyl)-N5-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(1-benzylpiperidin-4-yl)-1-(cyclohexylmethyl)-N5-cyclopropyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(1-benzyl-4-piperidinyl)-1-(cyclohexylmethyl)-N'-cyclopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.014779
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.572231
• LogD (pH = 7.4): 2.3307793
• Log P: 2.9958797
• 摩尔折射率: 141.5174 cm^3
• 极化性: 54.436943 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -6.48
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 8