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

• ChemBase编号: 620564
• 分子式: C29H42N4O3
• 平均质量: 494.66878
• 单一同位素质量: 494.32569122
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCN2CCC(CC2)c2ccccc2)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C29H42N4O3/c1-21(2)10-13-30-28(35)25-19-33(18-22(3)4)20-26(27(25)34)29(36)31-14-17-32-15-11-24(12-16-32)23-8-6-5-7-9-23/h5-9,19-22,24H,10-18H2,1-4H3,(H,30,35)(H,31,36)
• InChIKey: DMOZTBNQGNLCEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.063323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6878182
• LogD (pH = 7.4): 3.374407
• Log P: 3.8098078
• 摩尔折射率: 145.4686 cm^3
• 极化性: 55.82031 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.8
• LOG S: -7.33
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 9