2-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]-N-(propan-2-yl)acetamide

• ChemBase编号: 737943
• 分子式: C19H28FN3O4
• 平均质量: 381.4417232
• 单一同位素质量: 381.20638461
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCC(=O)NC(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCC(=O)NC(C)C)F
• InChI: InChI=1S/C19H28FN3O4/c1-13(2)22-17(24)10-21-12-19(26)7-4-8-23(18(19)25)11-14-9-15(27-3)5-6-16(14)20/h5-6,9,13,21,26H,4,7-8,10-12H2,1-3H3,(H,22,24)
• InChIKey: BLDLJBNRKKLMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]-N-isopropylacetamide
• 别名: N~2~-{[1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-N~1~-isopropylglycinamide

理论计算性质

JChem

• Acid pKa: 12.447996
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0057473
• LogD (pH = 7.4): -0.28537306
• Log P: 0.30672756
• 摩尔折射率: 99.2 cm^3
• 极化性: 38.506256 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.41
• LOG S: -2.33
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8