1-(thian-4-yl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 779839
• 分子式: C20H25N3OS2
• 平均质量: 387.562
• 单一同位素质量: 387.14390444
• SMILES: C(=O)(C1CN(C2CCSCC2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCSCC1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H25N3OS2/c24-20(16-2-1-9-23(12-16)18-7-10-25-11-8-18)22-17-5-3-15(4-6-17)19-13-26-14-21-19/h3-6,13-14,16,18H,1-2,7-12H2,(H,22,24)
• InChIKey: AZQSYXNOQIVKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thian-4-yl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(thian-4-yl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(tetrahydro-2H-thiopyran-4-yl)-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.647436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05189238
• LogD (pH = 7.4): 0.93719715
• Log P: 3.3980181
• 摩尔折射率: 110.919 cm^3
• 极化性: 43.635654 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.08
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4