N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-5-[4-(propan-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 737697
• 分子式: C27H42N4O4
• 平均质量: 486.64678
• 单一同位素质量: 486.32060584
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C27H42N4O4/c1-20(2)30-12-14-31(15-13-30)27(34)24-19-29(17-22-11-8-16-35-22)18-23(25(24)32)26(33)28-21-9-6-4-3-5-7-10-21/h18-22H,3-17H2,1-2H3,(H,28,33)
• InChIKey: SRIFELYFTGJVOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-5-[4-(propan-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclooctyl-5-(4-isopropylpiperazine-1-carbonyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-cyclooctyl-5-[(4-isopropyl-1-piperazinyl)carbonyl]-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.224653
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2164419
• LogD (pH = 7.4): 2.5001328
• Log P: 2.6159282
• 摩尔折射率: 137.0826 cm^3
• 极化性: 52.915993 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.53
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5