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

• ChemBase编号: 646777
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c1(C2CN(C(=O)NCCC)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CCCNC(=O)N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C17H31N5O/c1-4-8-19-17(23)22-11-5-7-15(14-22)16-18-9-13-21(16)12-6-10-20(2)3/h9,13,15H,4-8,10-12,14H2,1-3H3,(H,19,23)
• InChIKey: CLEVNKGBENOZDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.380145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1642604
• LogD (pH = 7.4): -1.3508388
• Log P: 0.9190093
• 摩尔折射率: 93.9242 cm^3
• 极化性: 35.984173 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: 1.42
• LOG S: -2.76
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7