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

• ChemBase编号: 834695
• 分子式: C20H29FN2O4
• 平均质量: 380.4536632
• 单一同位素质量: 380.21113564
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CC(OCC1)(C)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCOC(C1)(C)C)F
• InChI: InChI=1S/C20H29FN2O4/c1-19(2)13-22(9-10-27-19)14-20(25)7-4-8-23(18(20)24)12-15-11-16(26-3)5-6-17(15)21/h5-6,11,25H,4,7-10,12-14H2,1-3H3
• InChIKey: WGQYSWMKULRHEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80333775
• LogD (pH = 7.4): 0.93346775
• Log P: 1.500327
• 摩尔折射率: 100.6553 cm^3
• 极化性: 39.07838 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.46
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5