3-[(4,4-dimethylpiperidin-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 412966
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCC(CC1)(C)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCC(CC1)(C)C)F
• InChI: InChI=1S/C21H31FN2O3/c1-20(2)8-11-23(12-9-20)15-21(26)7-4-10-24(19(21)25)14-16-13-17(27-3)5-6-18(16)22/h5-6,13,26H,4,7-12,14-15H2,1-3H3
• InChIKey: QRNQUGCTFRXXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,4-dimethylpiperidin-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(4,4-dimethylpiperidin-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(4,4-dimethylpiperidin-1-yl)methyl]-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.455874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9691761
• LogD (pH = 7.4): 0.14791073
• Log P: 2.459108
• 摩尔折射率: 103.6895 cm^3
• 极化性: 40.192657 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.86
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5