N-(2-tert-butylphenyl)-4-oxo-4-(1,2,3,6-tetrahydropyridin-1-yl)butanamide

• ChemBase编号: 759691
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)CCC(=O)Nc2c(C(C)(C)C)cccc2)CC=CCC1
• Canonical SMILES: O=C(Nc1ccccc1C(C)(C)C)CCC(=O)N1CCC=CC1
• InChI: InChI=1S/C19H26N2O2/c1-19(2,3)15-9-5-6-10-16(15)20-17(22)11-12-18(23)21-13-7-4-8-14-21/h4-7,9-10H,8,11-14H2,1-3H3,(H,20,22)
• InChIKey: YKIWLBUEPLQVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-tert-butylphenyl)-4-oxo-4-(1,2,3,6-tetrahydropyridin-1-yl)butanamide
• IUPAC传统名: N-(2-tert-butylphenyl)-4-(3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanamide
• 别名: N-(2-tert-butylphenyl)-4-(3,6-dihydropyridin-1(2H)-yl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.127611
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8656366
• LogD (pH = 7.4): 2.8656366
• Log P: 2.8656366
• 摩尔折射率: 95.2004 cm^3
• 极化性: 35.624966 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.77
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5