N-ethyl-3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 319398
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(=O)NCC)CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: CCNC(=O)N1CCCC(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C17H26N2O2/c1-3-18-17(20)19-12-4-5-15(13-19)7-6-14-8-10-16(21-2)11-9-14/h8-11,15H,3-7,12-13H2,1-2H3,(H,18,20)
• InChIKey: IEJUNUIYMXEYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
• 别名: N-ethyl-3-[2-(4-methoxyphenyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.582543
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.744611
• LogD (pH = 7.4): 2.7446113
• Log P: 2.7446113
• 摩尔折射率: 84.9551 cm^3
• 极化性: 32.79782 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.46
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3