2-(2-methoxyethyl)-N-[2-methyl-5-(propylcarbamoyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 532952
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N1C(CCOC)CCCC1)Nc1cc(C(=O)NCCC)ccc1C
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)NC(=O)N1CCCCC1CCOC)C
• InChI: InChI=1S/C20H31N3O3/c1-4-11-21-19(24)16-9-8-15(2)18(14-16)22-20(25)23-12-6-5-7-17(23)10-13-26-3/h8-9,14,17H,4-7,10-13H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: XOEWJENLMQHCDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-[2-methyl-5-(propylcarbamoyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-[2-methyl-5-(propylcarbamoyl)phenyl]piperidine-1-carboxamide
• 别名: 2-(2-methoxyethyl)-N-{2-methyl-5-[(propylamino)carbonyl]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.200958
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.714948
• LogD (pH = 7.4): 2.7149477
• Log P: 2.7149484
• 摩尔折射率: 105.4011 cm^3
• 极化性: 39.325024 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.38
• LOG S: -3.87
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7