N-(2,4-dimethylphenyl)-3-oxo-3-(3-propoxypiperidin-1-yl)propanamide

• ChemBase编号: 622370
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(N1CC(OCCC)CCC1)CC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)CC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C19H28N2O3/c1-4-10-24-16-6-5-9-21(13-16)19(23)12-18(22)20-17-8-7-14(2)11-15(17)3/h7-8,11,16H,4-6,9-10,12-13H2,1-3H3,(H,20,22)
• InChIKey: DRPICKBSCZGPRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-3-oxo-3-(3-propoxypiperidin-1-yl)propanamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-3-oxo-3-(3-propoxypiperidin-1-yl)propanamide
• 别名: N-(2,4-dimethylphenyl)-3-oxo-3-(3-propoxypiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.173414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0683563
• LogD (pH = 7.4): 3.0683556
• Log P: 3.0683563
• 摩尔折射率: 96.4904 cm^3
• 极化性: 36.485085 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.93
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6