N-(4-methoxyphenyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 743348
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C19H26N4O2/c1-15-20-11-14-22(15)13-10-17-5-3-4-12-23(17)19(24)21-16-6-8-18(25-2)9-7-16/h6-9,11,14,17H,3-5,10,12-13H2,1-2H3,(H,21,24)
• InChIKey: PBSZPHMNTBKLFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxyphenyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(4-methoxyphenyl)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(4-methoxyphenyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.017754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1543062
• LogD (pH = 7.4): 1.9222318
• Log P: 2.167176
• 摩尔折射率: 98.9131 cm^3
• 极化性: 37.35436 Å^3
• 极化表面积: 59.39 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: 1.66
• LOG S: -3.12
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5