N-[(2-fluorophenyl)methyl]-2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}acetamide

• ChemBase编号: 596254
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(n(ccn1)C)C(C1CCN(CC(=O)NCc2c(F)cccc2)CC1)O
• Canonical SMILES: O=C(CN1CCC(CC1)C(c1nccn1C)O)NCc1ccccc1F
• InChI: InChI=1S/C19H25FN4O2/c1-23-11-8-21-19(23)18(26)14-6-9-24(10-7-14)13-17(25)22-12-15-4-2-3-5-16(15)20/h2-5,8,11,14,18,26H,6-7,9-10,12-13H2,1H3,(H,22,25)
• InChIKey: KJGDBMKJDZONKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}acetamide
• 别名: N-(2-fluorobenzyl)-2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.292329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.93764013
• LogD (pH = 7.4): 0.68825823
• Log P: 0.84552354
• 摩尔折射率: 97.6993 cm^3
• 极化性: 37.37411 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 0.58
• LOG S: -2.33
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6