N-{2-[({1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]ethyl}acetamide

• ChemBase编号: 366490
• 分子式: C17H23F2N3O3
• 平均质量: 355.3796264
• 单一同位素质量: 355.17074805
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H23F2N3O3/c1-12(23)21-7-6-20-11-17(25)5-2-8-22(16(17)24)10-13-3-4-14(18)15(19)9-13/h3-4,9,20,25H,2,5-8,10-11H2,1H3,(H,21,23)
• InChIKey: BBCOLEKCOPCFKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]ethyl}acetamide
• IUPAC传统名: N-{2-[({1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]ethyl}acetamide
• 别名: N-[2-({[1-(3,4-difluorobenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.450624
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8731277
• LogD (pH = 7.4): -1.2141132
• Log P: -0.039136186
• 摩尔折射率: 88.3759 cm^3
• 极化性: 33.881454 Å^3
• 极化表面积: 81.67 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: 3
• Log P: -0.53
• LOG S: -2.65
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7