N-(4-methoxy-2-methylphenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 394191
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C20H31N3O3/c1-16-15-18(25-2)6-7-19(16)21-20(24)23-9-4-3-5-17(23)8-10-22-11-13-26-14-12-22/h6-7,15,17H,3-5,8-14H2,1-2H3,(H,21,24)
• InChIKey: OFLFGICJGNRGCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(4-methoxy-2-methylphenyl)-2-[2-(4-morpholinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.229115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85946196
• LogD (pH = 7.4): 2.2792053
• Log P: 2.4507499
• 摩尔折射率: 104.6667 cm^3
• 极化性: 39.803963 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.48
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5