2-(4-methoxyphenyl)-N-({1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 720117
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)CCN2OCCC2)CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C21H31N3O4/c1-27-19-7-5-17(6-8-19)14-20(25)22-15-18-4-2-10-23(16-18)21(26)9-12-24-11-3-13-28-24/h5-8,18H,2-4,9-16H2,1H3,(H,22,25)
• InChIKey: ZDKXADDXBYRIAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-({1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-({1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}methyl)acetamide
• 别名: N-({1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinyl}methyl)-2-(4-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.473636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2557594
• LogD (pH = 7.4): 0.25592318
• Log P: 0.25592527
• 摩尔折射率: 106.9662 cm^3
• 极化性: 41.81772 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.0
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7