N-cyclooctyl-1-(2-methoxyethyl)-4-oxo-5-(4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 447983
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCOC)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: COCCn1cc(C(=O)N2CCN(CC2)c2ccccc2)c(=O)c(c1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C28H38N4O4/c1-36-19-18-30-20-24(27(34)29-22-10-6-3-2-4-7-11-22)26(33)25(21-30)28(35)32-16-14-31(15-17-32)23-12-8-5-9-13-23/h5,8-9,12-13,20-22H,2-4,6-7,10-11,14-19H2,1H3,(H,29,34)
• InChIKey: UWFSGTALHWTWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-1-(2-methoxyethyl)-4-oxo-5-(4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclooctyl-1-(2-methoxyethyl)-4-oxo-5-(4-phenylpiperazine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-cyclooctyl-1-(2-methoxyethyl)-4-oxo-5-[(4-phenyl-1-piperazinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.233078
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.264469
• LogD (pH = 7.4): 3.268055
• Log P: 3.268101
• 摩尔折射率: 141.2025 cm^3
• 极化性: 53.640907 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -6.37
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6