3-[(tert-butylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 393006
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(CNC(C)(C)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNC(C)(C)C)F
• InChI: InChI=1S/C18H27FN2O3/c1-17(2,3)20-12-18(23)8-5-9-21(16(18)22)11-13-10-14(24-4)6-7-15(13)19/h6-7,10,20,23H,5,8-9,11-12H2,1-4H3
• InChIKey: XCDCWWZALQGDHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(tert-butylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(tert-butylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(tert-butylamino)methyl]-1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.457281
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4762563
• LogD (pH = 7.4): -0.36032268
• Log P: 1.6925875
• 摩尔折射率: 91.0347 cm^3
• 极化性: 35.406124 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -2.68
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5