1-{3-[2-(3-ethenylphenyl)-1H-imidazol-1-yl]propyl}piperidine-4-carboxamide

• ChemBase编号: 451733
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(n(ccn1)CCCN1CCC(C(=O)N)CC1)c1cc(C=C)ccc1
• Canonical SMILES: C=Cc1cccc(c1)c1nccn1CCCN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C20H26N4O/c1-2-16-5-3-6-18(15-16)20-22-9-14-24(20)11-4-10-23-12-7-17(8-13-23)19(21)25/h2-3,5-6,9,14-15,17H,1,4,7-8,10-13H2,(H2,21,25)
• InChIKey: OEJOOYWTWZAWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-ethenylphenyl)-1H-imidazol-1-yl]propyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{3-[2-(3-ethenylphenyl)imidazol-1-yl]propyl}piperidine-4-carboxamide
• 别名: 1-{3-[2-(3-vinylphenyl)-1H-imidazol-1-yl]propyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.591091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.683382
• LogD (pH = 7.4): -0.008357499
• Log P: 2.1846964
• 摩尔折射率: 111.786 cm^3
• 极化性: 39.440453 Å^3
• 极化表面积: 64.15 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: 1.65
• LOG S: -3.08
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 7