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

• ChemBase编号: 697379
• 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)CNCc1cc(F)ccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1cccc(c1)F)F
• InChI: InChI=1S/C21H24F2N2O3/c1-28-18-6-7-19(23)16(11-18)13-25-9-3-8-21(27,20(25)26)14-24-12-15-4-2-5-17(22)10-15/h2,4-7,10-11,24,27H,3,8-9,12-14H2,1H3
• InChIKey: QEMCIRDRNUQBHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28390902
• LogD (pH = 7.4): 1.3958033
• Log P: 2.5058029
• 摩尔折射率: 102.0581 cm^3
• 极化性: 39.160614 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