5-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 358588
• 分子式: C28H37N5O3
• 平均质量: 491.62508
• 单一同位素质量: 491.28964007
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)N1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: CC(CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C28H37N5O3/c1-18(2)9-12-29-27(35)21-16-32(15-19(3)4)17-22(25(21)34)28(36)33-13-10-20(11-14-33)26-30-23-7-5-6-8-24(23)31-26/h5-8,16-20H,9-15H2,1-4H3,(H,29,35)(H,30,31)
• InChIKey: CWRLIYPAWBAQRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-{[4-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-1-isobutyl-N-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.7552395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2144976
• LogD (pH = 7.4): 3.4192288
• Log P: 3.4226751
• 摩尔折射率: 140.708 cm^3
• 极化性: 55.001217 Å^3
• 极化表面积: 98.4 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: 2.26
• LOG S: -8.19
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 6