3-[({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)(methyl)amino]propanamide

• ChemBase编号: 635963
• 分子式: C17H23F2N3O3
• 平均质量: 355.3796264
• 单一同位素质量: 355.17074805
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN(CCC(=O)N)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1F)F)CCC(=O)N
• InChI: InChI=1S/C17H23F2N3O3/c1-21(9-6-14(20)23)11-17(25)7-3-8-22(16(17)24)10-12-4-2-5-13(18)15(12)19/h2,4-5,25H,3,6-11H2,1H3,(H2,20,23)
• InChIKey: SNYZKMCRSXGKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)(methyl)amino]propanamide
• IUPAC传统名: 3-[({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)(methyl)amino]propanamide
• 别名: N~3~-{[1-(2,3-difluorobenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-N~3~-methyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 12.444969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0124109
• LogD (pH = 7.4): -1.4620671
• Log P: 0.23010239
• 摩尔折射率: 88.8832 cm^3
• 极化性: 33.881317 Å^3
• 极化表面积: 86.87 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: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.79
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 7