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

• ChemBase编号: 381051
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(C2CN(C(=O)CC3CCCCC3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)CC1CCCCC1)C
• InChI: InChI=1S/C21H36N4O/c1-23(2)12-7-14-24-15-11-22-21(24)19-10-6-13-25(17-19)20(26)16-18-8-4-3-5-9-18/h11,15,18-19H,3-10,12-14,16-17H2,1-2H3
• InChIKey: IWBUKFXSGYODNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-cyclohexyl-1-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)ethanone
• 别名: (3-{2-[1-(cyclohexylacetyl)-3-piperidinyl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6316271
• LogD (pH = 7.4): 0.18180288
• Log P: 2.4516523
• 摩尔折射率: 106.8555 cm^3
• 极化性: 41.487022 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: 2.88
• LOG S: -4.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7