N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 338807
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCc1nc2c([nH]1)cc(cc2)OC)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCC1
• InChI: InChI=1S/C26H33N5O4/c1-17(2)14-30-15-19(24(32)20(16-30)26(34)31-11-5-4-6-12-31)25(33)27-10-9-23-28-21-8-7-18(35-3)13-22(21)29-23/h7-8,13,15-17H,4-6,9-12,14H2,1-3H3,(H,27,33)(H,28,29)
• InChIKey: MZAZBRRSBWGTKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-isobutyl-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.744539
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7852209
• LogD (pH = 7.4): 2.1389256
• Log P: 2.1463373
• 摩尔折射率: 133.2931 cm^3
• 极化性: 51.99562 Å^3
• 极化表面积: 107.63 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: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -6.51
• 极化表面积: 109.32 Å^2
• 可自由旋转的化学键: 6