3-({[(1-ethyl-1H-imidazol-2-yl)methyl]amino}methyl)-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 643467
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNCC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C19H25FN4O2/c1-2-23-11-9-22-17(23)12-21-14-19(26)8-5-10-24(18(19)25)13-15-6-3-4-7-16(15)20/h3-4,6-7,9,11,21,26H,2,5,8,10,12-14H2,1H3
• InChIKey: QGRGDWKEOXOHLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1-ethyl-1H-imidazol-2-yl)methyl]amino}methyl)-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(1-ethylimidazol-2-yl)methyl]amino}methyl)-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-({[(1-ethyl-1H-imidazol-2-yl)methyl]amino}methyl)-1-(2-fluorobenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.44937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4638188
• LogD (pH = 7.4): 0.8765153
• Log P: 1.0559527
• 摩尔折射率: 97.3056 cm^3
• 极化性: 37.375065 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.67
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7