1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(4-fluorophenyl)-2-hydroxyethan-1-one

• ChemBase编号: 740354
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCN(C)C)CC1)C(c1ccc(cc1)F)O
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)C(c1ccc(cc1)F)O)C
• InChI: InChI=1S/C20H27FN4O2/c1-23(2)13-14-24-12-9-22-19(24)16-7-10-25(11-8-16)20(27)18(26)15-3-5-17(21)6-4-15/h3-6,9,12,16,18,26H,7-8,10-11,13-14H2,1-2H3
• InChIKey: BVXZENGQHGZNDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(4-fluorophenyl)-2-hydroxyethan-1-one
• IUPAC传统名: 1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(4-fluorophenyl)-2-hydroxyethanone
• 别名: 2-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-1-(4-fluorophenyl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.414688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.300571
• LogD (pH = 7.4): -0.33564037
• Log P: 1.1955646
• 摩尔折射率: 102.6433 cm^3
• 极化性: 39.207817 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 1.17
• LOG S: -2.93
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6