4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 485699
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C21H31N5O/c1-24(2)16-17-25-15-12-22-20(25)19-9-13-26(14-10-19)21(27)23-11-8-18-6-4-3-5-7-18/h3-7,12,15,19H,8-11,13-14,16-17H2,1-2H3,(H,23,27)
• InChIKey: RQSLISMVOKJXBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3197155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6591897
• LogD (pH = 7.4): 0.3057445
• Log P: 1.8369461
• 摩尔折射率: 109.3078 cm^3
• 极化性: 41.896282 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: 2.29
• LOG S: -3.85
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7