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

• ChemBase编号: 392721
• 分子式: C18H26FN3O4
• 平均质量: 367.4151432
• 单一同位素质量: 367.19073455
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(CC(=O)NC)C)O
• Canonical SMILES: CNC(=O)CN(CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F)C
• InChI: InChI=1S/C18H26FN3O4/c1-20-16(23)11-21(2)12-18(25)7-4-8-22(17(18)24)10-13-9-14(26-3)5-6-15(13)19/h5-6,9,25H,4,7-8,10-12H2,1-3H3,(H,20,23)
• InChIKey: XYIASCKSBQYRMT-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)(methyl)amino]-N-methylacetamide
• IUPAC传统名: 2-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)(methyl)amino]-N-methylacetamide
• 别名: N~2~-{[1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 12.439895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9901857
• LogD (pH = 7.4): -0.39074785
• Log P: -0.08360749
• 摩尔折射率: 95.3273 cm^3
• 极化性: 36.676865 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.32
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7