3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 635734
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(C2CN(C(=O)NCCc3ccccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C21H31N5O/c1-24(2)15-16-25-14-12-22-20(25)19-9-6-13-26(17-19)21(27)23-11-10-18-7-4-3-5-8-18/h3-5,7-8,12,14,19H,6,9-11,13,15-17H2,1-2H3,(H,23,27)
• InChIKey: KPTRPAWHSLURED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.223124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4919226
• LogD (pH = 7.4): 0.4635455
• Log P: 1.9928536
• 摩尔折射率: 109.1538 cm^3
• 极化性: 41.89619 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.88
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7