1-[(2-fluoro-5-methoxyphenyl)methyl]-3-({[(4-fluorophenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 760656
• 分子式: C21H24F2N2O3
• 平均质量: 390.4236664
• 单一同位素质量: 390.17549908
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCc1ccc(F)cc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1ccc(cc1)F)F
• InChI: InChI=1S/C21H24F2N2O3/c1-28-18-7-8-19(23)16(11-18)13-25-10-2-9-21(27,20(25)26)14-24-12-15-3-5-17(22)6-4-15/h3-8,11,24,27H,2,9-10,12-14H2,1H3
• InChIKey: XJPINULSODBSLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-({[(4-fluorophenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-({[(4-fluorophenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 3-{[(4-fluorobenzyl)amino]methyl}-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.45044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3256274
• LogD (pH = 7.4): 1.3347129
• Log P: 2.5058029
• 摩尔折射率: 102.0581 cm^3
• 极化性: 39.16063 Å^3
• 极化表面积: 61.8 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: 2.42
• LOG S: -4.11
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7