N-(2,5-dimethoxyphenyl)-2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 819342
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCCC1CCn1cncc1)OC
• InChI: InChI=1S/C19H26N4O3/c1-25-16-6-7-18(26-2)17(13-16)21-19(24)23-10-4-3-5-15(23)8-11-22-12-9-20-14-22/h6-7,9,12-15H,3-5,8,10-11H2,1-2H3,(H,21,24)
• InChIKey: FNTZTUUZHPXADE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-2-[2-(imidazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(2,5-dimethoxyphenyl)-2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.636505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3536125
• LogD (pH = 7.4): 1.8177613
• Log P: 1.8864402
• 摩尔折射率: 100.9356 cm^3
• 极化性: 38.122044 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.61
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6