N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 451791
• 分子式: C22H34FN3O3
• 平均质量: 407.5220632
• 单一同位素质量: 407.25842018
• SMILES: C(=O)(CCN1OCCC1)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)CCN1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H34FN3O3/c1-28-16-14-25(22(27)9-13-26-10-4-15-29-26)17-19-7-11-24(12-8-19)18-20-5-2-3-6-21(20)23/h2-3,5-6,19H,4,7-18H2,1H3
• InChIKey: QVKOKDSFXGXEFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-3-(2-isoxazolidinyl)-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1352403
• LogD (pH = 7.4): 0.631508
• Log P: 1.3546813
• 摩尔折射率: 112.3779 cm^3
• 极化性: 43.646336 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -0.36
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9