N3-ethyl-1-(2-methylpropyl)-4-oxo-N5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 546805
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C26H36N4O3/c1-4-27-25(32)22-17-30(16-19(2)3)18-23(24(22)31)26(33)28-12-15-29-13-10-21(11-14-29)20-8-6-5-7-9-20/h5-9,17-19,21H,4,10-16H2,1-3H3,(H,27,32)(H,28,33)
• InChIKey: OCKUVSURQWFWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-ethyl-1-(2-methylpropyl)-4-oxo-N5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-ethyl-1-(2-methylpropyl)-4-oxo-N5-[2-(4-phenylpiperidin-1-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-ethyl-1-isobutyl-4-oxo-N'-[2-(4-phenyl-1-piperidinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.04815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43370813
• LogD (pH = 7.4): 2.120297
• Log P: 2.5556974
• 摩尔折射率: 131.795 cm^3
• 极化性: 50.294518 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -6.05
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 7