N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-6-oxo-1-(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 417583
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(c1c(c(NC(=O)C2CN(C(=O)CC2)CC=C)ccc1)C)NC(C)(C)C
• Canonical SMILES: C=CCN1CC(CCC1=O)C(=O)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H29N3O3/c1-6-12-24-13-15(10-11-18(24)25)19(26)22-17-9-7-8-16(14(17)2)20(27)23-21(3,4)5/h6-9,15H,1,10-13H2,2-5H3,(H,22,26)(H,23,27)
• InChIKey: KFMBXDVPIXEZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-6-oxo-1-(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-6-oxo-1-(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: 1-allyl-N-{3-[(tert-butylamino)carbonyl]-2-methylphenyl}-6-oxopiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.768855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2745361
• LogD (pH = 7.4): 2.2745364
• Log P: 2.2745366
• 摩尔折射率: 108.1034 cm^3
• 极化性: 40.305344 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.28
• LOG S: -3.0
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6