3-cyclohexyl-1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 739945
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(C2CN(C(=O)CCC3CCCCC3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CCC1CCCCC1)C
• InChI: InChI=1S/C21H36N4O/c1-23(2)15-16-24-14-12-22-21(24)19-9-6-13-25(17-19)20(26)11-10-18-7-4-3-5-8-18/h12,14,18-19H,3-11,13,15-17H2,1-2H3
• InChIKey: IJGMGJNMJRTNJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-cyclohexyl-1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)propan-1-one
• 别名: (2-{2-[1-(3-cyclohexylpropanoyl)-3-piperidinyl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.64852285
• LogD (pH = 7.4): 1.3069518
• Log P: 2.836261
• 摩尔折射率: 106.5911 cm^3
• 极化性: 41.48694 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.19
• LOG S: -4.55
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7