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

• ChemBase编号: 719682
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: C(=O)(CCN1OCCC1)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1F)C)CCN1CCCO1
• InChI: InChI=1S/C21H32FN3O2/c1-23(21(26)10-14-25-12-5-15-27-25)16-18-6-4-11-24(17-18)13-9-19-7-2-3-8-20(19)22/h2-3,7-8,18H,4-6,9-17H2,1H3
• InChIKey: RDOJQTRZDVSBIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-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): -1.2573869
• LogD (pH = 7.4): 0.46231872
• Log P: 1.7318747
• 摩尔折射率: 105.9906 cm^3
• 极化性: 41.028797 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -1.44
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8