4-fluoro-N-({1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 850726
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: N1(C(=O)CCN2OCCC2)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C19H26FN3O3/c20-17-6-4-16(5-7-17)19(25)21-13-15-3-1-9-22(14-15)18(24)8-11-23-10-2-12-26-23/h4-7,15H,1-3,8-14H2,(H,21,25)
• InChIKey: AIDGQFWPVVHTGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-({1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57596695
• LogD (pH = 7.4): 0.576131
• Log P: 0.5761331
• 摩尔折射率: 96.668 cm^3
• 极化性: 36.94093 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.77
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6