N-tert-butyl-1-cyclohexyl-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 451679
• 分子式: C27H37N5O3
• 平均质量: 479.61438
• 单一同位素质量: 479.28964007
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C27H37N5O3/c1-19-9-8-12-23(28-19)30-13-15-31(16-14-30)26(35)22-18-32(20-10-6-5-7-11-20)17-21(24(22)33)25(34)29-27(2,3)4/h8-9,12,17-18,20H,5-7,10-11,13-16H2,1-4H3,(H,29,34)
• InChIKey: ISODAKQTNBHSHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-1-cyclohexyl-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-tert-butyl-1-cyclohexyl-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxopyridine-3-carboxamide
• 别名: N-(tert-butyl)-1-cyclohexyl-5-{[4-(6-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.160854
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4775614
• LogD (pH = 7.4): 2.7825906
• Log P: 2.988054
• 摩尔折射率: 137.5107 cm^3
• 极化性: 51.972958 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -7.57
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5