N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 574751
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C1(=O)N(CC(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)CCO1
• Canonical SMILES: CCN(C(=O)CN1CCOC1=O)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H33N3O4/c1-3-24(21(26)17-25-12-13-29-22(25)27)16-19-7-5-10-23(15-19)11-9-18-6-4-8-20(14-18)28-2/h4,6,8,14,19H,3,5,7,9-13,15-17H2,1-2H3
• InChIKey: DQPGSKDDXCTJGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.38816
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4228863
• LogD (pH = 7.4): 0.21445848
• Log P: 1.7244574
• 摩尔折射率: 112.3638 cm^3
• 极化性: 43.581898 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: 2.63
• LOG S: -1.36
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7