N-[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 591798
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: N1(c2c(NC(=O)CCN3OCCC3)cc(cc2)Cl)C(C)CCCC1
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1N1CCCCC1C)CCN1CCCO1
• InChI: InChI=1S/C18H26ClN3O2/c1-14-5-2-3-10-22(14)17-7-6-15(19)13-16(17)20-18(23)8-11-21-9-4-12-24-21/h6-7,13-14H,2-5,8-12H2,1H3,(H,20,23)
• InChIKey: XJDKQXABXQVMCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]-3-isoxazolidin-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 13.434187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8146458
• LogD (pH = 7.4): 2.819929
• Log P: 2.8199968
• 摩尔折射率: 98.6922 cm^3
• 极化性: 37.389793 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.59
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5