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

• ChemBase编号: 564734
• 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)CNCCNC(=O)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCNC(=O)C)F
• InChI: InChI=1S/C18H26FN3O4/c1-13(23)21-8-7-20-12-18(25)6-3-9-22(17(18)24)11-14-10-15(26-2)4-5-16(14)19/h4-5,10,20,25H,3,6-9,11-12H2,1-2H3,(H,21,23)
• InChIKey: JTHLOOFDOBFCOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450495
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1735008
• LogD (pH = 7.4): -1.5144864
• Log P: -0.3395094
• 摩尔折射率: 94.6227 cm^3
• 极化性: 36.676865 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: -0.5
• LOG S: -2.76
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8