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

• ChemBase编号: 328147
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C20H31N3O2/c1-17-5-7-18(8-6-17)16-21-20(24)23-10-3-2-4-19(23)9-11-22-12-14-25-15-13-22/h5-8,19H,2-4,9-16H2,1H3,(H,21,24)
• InChIKey: MMPULCCBKYYSTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.455229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7240377
• LogD (pH = 7.4): 2.1437814
• Log P: 2.3153257
• 摩尔折射率: 101.2577 cm^3
• 极化性: 39.135185 Å^3
• 极化表面积: 44.81 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: 2.42
• LOG S: -3.79
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5