N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 468021
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C(=O)(N1CCC(N2C(=O)OCC2)CC1)Nc1c(c(N2CCCC2)ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOC1=O)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C20H28N4O3/c1-15-17(5-4-6-18(15)22-9-2-3-10-22)21-19(25)23-11-7-16(8-12-23)24-13-14-27-20(24)26/h4-6,16H,2-3,7-14H2,1H3,(H,21,25)
• InChIKey: HZXFQSPIYJNDGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
• 别名: N-(2-methyl-3-pyrrolidin-1-ylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4984455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.998683
• LogD (pH = 7.4): 2.052757
• Log P: 2.053492
• 摩尔折射率: 105.7788 cm^3
• 极化性: 39.24515 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.44
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3