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

• ChemBase编号: 358913
• 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(CCC(=O)N)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN(CCC(=O)N)C)F
• InChI: InChI=1S/C18H26FN3O4/c1-21(9-6-16(20)23)12-18(25)7-3-8-22(17(18)24)11-13-10-14(26-2)4-5-15(13)19/h4-5,10,25H,3,6-9,11-12H2,1-2H3,(H2,20,23)
• InChIKey: LTFGIXMRCWVBLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.312784
• LogD (pH = 7.4): -1.7624403
• Log P: -0.070270814
• 摩尔折射率: 95.13 cm^3
• 极化性: 36.676865 Å^3
• 极化表面积: 96.1 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: 2
• Log P: -0.33
• LOG S: -2.91
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 8