1-[3-(1,2-oxazolidin-2-yl)propanoyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 848128
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: N1(C(=O)CCN2OCCC2)CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCN1CCCO1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C21H26N4O3S/c26-20(8-11-25-10-2-12-28-25)24-9-1-3-17(13-24)21(27)23-18-6-4-16(5-7-18)19-14-29-15-22-19/h4-7,14-15,17H,1-3,8-13H2,(H,23,27)
• InChIKey: ZILPRACNPWCHJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-oxazolidin-2-yl)propanoyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(1,2-oxazolidin-2-yl)propanoyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[3-(2-isoxazolidinyl)propanoyl]-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.646648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4020295
• LogD (pH = 7.4): 1.4022602
• Log P: 1.4022633
• 摩尔折射率: 112.7141 cm^3
• 极化性: 44.317917 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.42
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6