N-butyl-4-oxo-1-(propan-2-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 533339
• 分子式: C25H31F3N4O3
• 平均质量: 492.5338496
• 单一同位素质量: 492.23482553
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCCC)C(=O)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C25H31F3N4O3/c1-4-5-9-29-23(34)20-15-32(17(2)3)16-21(22(20)33)24(35)31-12-10-30(11-13-31)19-8-6-7-18(14-19)25(26,27)28/h6-8,14-17H,4-5,9-13H2,1-3H3,(H,29,34)
• InChIKey: KRSXAYFKCZBAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-oxo-1-(propan-2-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-butyl-1-isopropyl-4-oxo-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyridine-3-carboxamide
• 别名: N-butyl-1-isopropyl-4-oxo-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.368242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6013095
• LogD (pH = 7.4): 3.6017928
• Log P: 3.601799
• 摩尔折射率: 128.9575 cm^3
• 极化性: 47.3835 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -7.58
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4