N-(1-methoxypropan-2-yl)-1-(2,3,5,6-tetramethylbenzoyl)piperidine-4-carboxamide

• ChemBase编号: 624974
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: c1(C(=O)N2CCC(C(=O)NC(COC)C)CC2)c(c(cc(c1C)C)C)C
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)C(=O)c1c(C)c(C)cc(c1C)C)C
• InChI: InChI=1S/C21H32N2O3/c1-13-11-14(2)17(5)19(16(13)4)21(25)23-9-7-18(8-10-23)20(24)22-15(3)12-26-6/h11,15,18H,7-10,12H2,1-6H3,(H,22,24)
• InChIKey: NPSOFLRCFLIZFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-1-(2,3,5,6-tetramethylbenzoyl)piperidine-4-carboxamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-1-(2,3,5,6-tetramethylbenzoyl)piperidine-4-carboxamide
• 别名: N-(2-methoxy-1-methylethyl)-1-(2,3,5,6-tetramethylbenzoyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.400824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.184367
• LogD (pH = 7.4): 3.1843674
• Log P: 3.1843674
• 摩尔折射率: 105.6577 cm^3
• 极化性: 39.80731 Å^3
• 极化表面积: 58.64 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: 1.9
• LOG S: -3.45
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5