N3-cycloheptyl-1-cyclopropyl-N5-[2-(3-fluorophenyl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 721551
• 分子式: C25H30FN3O3
• 平均质量: 439.5224032
• 单一同位素质量: 439.22712006
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCCc1cc(F)ccc1)C(=O)NC1CCCCCC1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1
• InChI: InChI=1S/C25H30FN3O3/c26-18-7-5-6-17(14-18)12-13-27-24(31)21-15-29(20-10-11-20)16-22(23(21)30)25(32)28-19-8-3-1-2-4-9-19/h5-7,14-16,19-20H,1-4,8-13H2,(H,27,31)(H,28,32)
• InChIKey: KGALOMYQEVMPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cycloheptyl-1-cyclopropyl-N5-[2-(3-fluorophenyl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cycloheptyl-1-cyclopropyl-N5-[2-(3-fluorophenyl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cycloheptyl-1-cyclopropyl-N'-[2-(3-fluorophenyl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.518311
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.529992
• LogD (pH = 7.4): 3.5299926
• Log P: 3.5299926
• 摩尔折射率: 120.9079 cm^3
• 极化性: 45.9534 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -7.83
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7