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

• ChemBase编号: 779135
• 分子式: C18H26FN3O4
• 平均质量: 367.4151432
• 单一同位素质量: 367.19073455
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCC(=O)N(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCC(=O)N(C)C)F
• InChI: InChI=1S/C18H26FN3O4/c1-21(2)16(23)10-20-12-18(25)7-4-8-22(17(18)24)11-13-9-14(26-3)5-6-15(13)19/h5-6,9,20,25H,4,7-8,10-12H2,1-3H3
• InChIKey: PDAUYHDPWPAOFW-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,N-dimethylacetamide
• IUPAC传统名: 2-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]-N,N-dimethylacetamide
• 别名: 2-({[1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 12.449496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6004004
• LogD (pH = 7.4): -0.87391603
• Log P: -0.24297936
• 摩尔折射率: 94.9293 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: -0.17
• LOG S: -3.04
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7