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

• ChemBase编号: 358101
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: N1(C(=O)CCN2OCCCC2)CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCN1CCCCO1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C22H28N4O3S/c27-21(9-12-26-11-1-2-13-29-26)25-10-3-4-18(14-25)22(28)24-19-7-5-17(6-8-19)20-15-30-16-23-20/h5-8,15-16,18H,1-4,9-14H2,(H,24,28)
• InChIKey: DDAGQUFLMWDHNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-oxazinan-2-yl)propanoyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(1,2-oxazinan-2-yl)propanoyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[3-(1,2-oxazinan-2-yl)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): 1.9189351
• LogD (pH = 7.4): 1.919617
• Log P: 1.919626
• 摩尔折射率: 117.3587 cm^3
• 极化性: 46.157215 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: 3.07
• LOG S: -3.93
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6