1-{2-[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 513980
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c(ncn1CCN1CC(C(=O)N)CCC1)c1ccccc1)C=C(C)C
• Canonical SMILES: CC(=Cc1n(CCN2CCCC(C2)C(=O)N)cnc1c1ccccc1)C
• InChI: InChI=1S/C21H28N4O/c1-16(2)13-19-20(17-7-4-3-5-8-17)23-15-25(19)12-11-24-10-6-9-18(14-24)21(22)26/h3-5,7-8,13,15,18H,6,9-12,14H2,1-2H3,(H2,22,26)
• InChIKey: VPHLWGIYPZSUTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[5-(2-methylprop-1-en-1-yl)-4-phenylimidazol-1-yl]ethyl}piperidine-3-carboxamide
• 别名: 1-{2-[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.434551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6856612
• LogD (pH = 7.4): 0.8867693
• Log P: 2.838947
• 摩尔折射率: 106.2622 cm^3
• 极化性: 41.992092 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.71
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6