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

• ChemBase编号: 603922
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H34N4O3/c1-2-30-28(35)25-20-33(19-22-9-5-3-6-10-22)21-26(27(25)34)29(36)31-15-18-32-16-13-24(14-17-32)23-11-7-4-8-12-23/h3-12,20-21,24H,2,13-19H2,1H3,(H,30,35)(H,31,36)
• InChIKey: AKWIRPSYCXRDCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.970473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9138781
• LogD (pH = 7.4): 2.6004667
• Log P: 3.0358675
• 摩尔折射率: 142.6634 cm^3
• 极化性: 54.36373 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: 2.46
• LOG S: -6.92
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 8