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

• ChemBase编号: 468110
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(C2CN(C(=O)Nc3cc(OC)ccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C20H29N5O2/c1-23(2)12-13-24-11-9-21-19(24)16-6-5-10-25(15-16)20(26)22-17-7-4-8-18(14-17)27-3/h4,7-9,11,14,16H,5-6,10,12-13,15H2,1-3H3,(H,22,26)
• InChIKey: QYORRNIAWXZTKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.002651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6451594
• LogD (pH = 7.4): 0.310308
• Log P: 1.8396164
• 摩尔折射率: 107.8078 cm^3
• 极化性: 40.71904 Å^3
• 极化表面积: 62.63 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: 1.67
• LOG S: -3.33
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6