N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 447292
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)CCN1OCCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)CCN1CCCO1
• InChI: InChI=1S/C19H28FN3O2/c1-21(19(24)9-12-23-11-5-13-25-23)17-7-4-10-22(15-17)14-16-6-2-3-8-18(16)20/h2-3,6,8,17H,4-5,7,9-15H2,1H3
• InChIKey: DWIDSFMBEUKYRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-3-(2-isoxazolidinyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5707985
• LogD (pH = 7.4): 1.0571992
• Log P: 1.398459
• 摩尔折射率: 96.2956 cm^3
• 极化性: 37.42367 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 3.18
• LOG S: -0.31
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6