ethyl 1-[5-methyl-2-(propylamino)benzoyl]piperidine-3-carboxylate

• ChemBase编号: 591304
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(c1c(ccc(c1)C)NCCC)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCCNc1ccc(cc1C(=O)N1CCCC(C1)C(=O)OCC)C
• InChI: InChI=1S/C19H28N2O3/c1-4-10-20-17-9-8-14(3)12-16(17)18(22)21-11-6-7-15(13-21)19(23)24-5-2/h8-9,12,15,20H,4-7,10-11,13H2,1-3H3
• InChIKey: FIBFMURSXYVYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-methyl-2-(propylamino)benzoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[5-methyl-2-(propylamino)benzoyl]piperidine-3-carboxylate
• 别名: ethyl 1-[5-methyl-2-(propylamino)benzoyl]piperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.514057
• LogD (pH = 7.4): 3.5184321
• Log P: 3.5184882
• 摩尔折射率: 97.183 cm^3
• 极化性: 36.360714 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7