(2-{2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 526929
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCN(C)C)CC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC(CC1)c1nccn1CCN(C)C)F
• InChI: InChI=1S/C20H27FN4O2/c1-23(2)12-13-24-11-8-22-19(24)15-6-9-25(10-7-15)20(26)17-14-16(21)4-5-18(17)27-3/h4-5,8,11,14-15H,6-7,9-10,12-13H2,1-3H3
• InChIKey: BOXAECGKPBAQAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7232494
• LogD (pH = 7.4): 0.24168473
• Log P: 1.7728864
• 摩尔折射率: 103.7169 cm^3
• 极化性: 39.05833 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.07
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6