N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 785056
• 分子式: C20H25F2N3O4
• 平均质量: 409.4270064
• 单一同位素质量: 409.18131274
• SMILES: C1(=O)N(CC(=O)N2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)CCO1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C20H25F2N3O4/c21-16-5-3-15(10-17(16)22)11-23-18(26)6-4-14-2-1-7-24(12-14)19(27)13-25-8-9-29-20(25)28/h3,5,10,14H,1-2,4,6-9,11-13H2,(H,23,26)
• InChIKey: INJNOKZPHUPWSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.193061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1940677
• LogD (pH = 7.4): 1.1940677
• Log P: 1.1940678
• 摩尔折射率: 100.8594 cm^3
• 极化性: 38.490227 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.48
• LOG S: -3.75
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7