4-phenyl-1-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}piperidine-4-carbonitrile

• ChemBase编号: 518870
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(C#N)(CC1)c1ccccc1)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)C(n1ccnc1C(C)C)C)c1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-16(2)19-23-11-14-25(19)17(3)20(26)24-12-9-21(15-22,10-13-24)18-7-5-4-6-8-18/h4-8,11,14,16-17H,9-10,12-13H2,1-3H3
• InChIKey: JEHBVYGDBAMWCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}piperidine-4-carbonitrile
• IUPAC传统名: 1-[2-(2-isopropylimidazol-1-yl)propanoyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0023873
• LogD (pH = 7.4): 2.8204632
• Log P: 2.9530735
• 摩尔折射率: 101.7029 cm^3
• 极化性: 39.07357 Å^3
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.71
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 4