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

• ChemBase编号: 476426
• 分子式: C16H21F2N3O3
• 平均质量: 341.3530464
• 单一同位素质量: 341.15509799
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCC(=O)N
• Canonical SMILES: NC(=O)CCNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H21F2N3O3/c17-12-3-2-11(8-13(12)18)9-21-7-1-5-16(24,15(21)23)10-20-6-4-14(19)22/h2-3,8,20,24H,1,4-7,9-10H2,(H2,19,22)
• InChIKey: LLCDHKHIXNANHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451387
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0775359
• LogD (pH = 7.4): -1.4780655
• Log P: -0.15294555
• 摩尔折射率: 83.5885 cm^3
• 极化性: 32.060596 Å^3
• 极化表面积: 95.66 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: -0.86
• LOG S: -2.27
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7