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

• ChemBase编号: 437636
• 分子式: C21H30FN3O4
• 平均质量: 407.4790032
• 单一同位素质量: 407.22203468
• SMILES: C1(=O)N(CC(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)CCO1
• Canonical SMILES: COCCN(C(=O)CN1CCOC1=O)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H30FN3O4/c1-28-12-10-24(20(26)16-25-11-13-29-21(25)27)14-17-6-8-23(9-7-17)15-18-4-2-3-5-19(18)22/h2-5,17H,6-16H2,1H3
• InChIKey: UCCRRIZTECAHDG-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)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.362888
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1989264
• LogD (pH = 7.4): 0.56765807
• Log P: 1.2908293
• 摩尔折射率: 107.7557 cm^3
• 极化性: 41.539333 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -0.88
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8