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

• ChemBase编号: 737401
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(C2CN(C(=O)Nc3cc(ccc3)CC)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C22H33N5O/c1-4-18-8-5-10-20(16-18)24-22(28)27-13-6-9-19(17-27)21-23-11-15-26(21)14-7-12-25(2)3/h5,8,10-11,15-16,19H,4,6-7,9,12-14,17H2,1-3H3,(H,24,28)
• InChIKey: ITFBWBZOEKTRJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.416225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0680318
• LogD (pH = 7.4): 0.74539036
• Log P: 3.0152376
• 摩尔折射率: 115.8522 cm^3
• 极化性: 43.648766 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: 2.46
• LOG S: -4.1
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7