1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(1H-imidazol-2-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 567412
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCc1ncc[nH]1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1ncc[nH]1)F
• InChI: InChI=1S/C18H23FN4O3/c1-26-14-3-4-15(19)13(9-14)11-23-8-2-5-18(25,17(23)24)12-20-10-16-21-6-7-22-16/h3-4,6-7,9,20,25H,2,5,8,10-12H2,1H3,(H,21,22)
• InChIKey: LGDGLIODWIOGEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(1H-imidazol-2-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(1H-imidazol-2-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[(1H-imidazol-2-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.226751
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1476078
• LogD (pH = 7.4): 0.14415479
• Log P: 0.31779736
• 摩尔折射率: 94.1235 cm^3
• 极化性: 36.329567 Å^3
• 极化表面积: 90.48 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: 5
• 质子供体: 3
• Log P: 0.21
• LOG S: -3.33
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 7