N-tert-butyl-5-(2-ethylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 727713
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C
• Canonical SMILES: CCC1CCCCN1C(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C
• InChI: InChI=1S/C21H33N3O3/c1-7-15-10-8-9-11-24(15)20(27)17-13-23(14(2)3)12-16(18(17)25)19(26)22-21(4,5)6/h12-15H,7-11H2,1-6H3,(H,22,26)
• InChIKey: XTMRGEGHLRTMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-5-(2-ethylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-tert-butyl-5-(2-ethylpiperidine-1-carbonyl)-1-isopropyl-4-oxopyridine-3-carboxamide
• 别名: N-(tert-butyl)-5-[(2-ethyl-1-piperidinyl)carbonyl]-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.380768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5052333
• LogD (pH = 7.4): 2.505235
• Log P: 2.505235
• 摩尔折射率: 107.452 cm^3
• 极化性: 41.097874 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -5.12
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3