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

• ChemBase编号: 598098
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C1(=O)N(CC(=O)N(CC2CN(CCc3c(OC)cccc3)CCC2)C)CCO1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CN1CCOC1=O)C
• InChI: InChI=1S/C21H31N3O4/c1-22(20(25)16-24-12-13-28-21(24)26)14-17-6-5-10-23(15-17)11-9-18-7-3-4-8-19(18)27-2/h3-4,7-8,17H,5-6,9-16H2,1-2H3
• InChIKey: VEJIZNSWQDPDHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.419153
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8033277
• LogD (pH = 7.4): -0.18400596
• Log P: 1.3676494
• 摩尔折射率: 107.6152 cm^3
• 极化性: 41.744972 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -1.57
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7