1-(cyclohex-1-ene-1-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 766959
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: N1(C(=O)C2=CCCCC2)CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1=CCCCC1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C22H25N3O2S/c26-21(24-19-10-8-16(9-11-19)20-14-28-15-23-20)18-7-4-12-25(13-18)22(27)17-5-2-1-3-6-17/h5,8-11,14-15,18H,1-4,6-7,12-13H2,(H,24,26)
• InChIKey: VPWYXVXXGKQLPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-1-ene-1-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohex-1-ene-1-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(1-cyclohexen-1-ylcarbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.646641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.736072
• LogD (pH = 7.4): 3.736141
• Log P: 3.7361422
• 摩尔折射率: 112.8152 cm^3
• 极化性: 43.69191 Å^3
• 极化表面积: 62.3 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: 4.16
• LOG S: -6.2
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4