1-cycloheptyl-6-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 677156
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(CC(C(=O)NCCc2nccs2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCc1nccs1
• InChI: InChI=1S/C18H27N3O2S/c22-17-8-7-14(13-21(17)15-5-3-1-2-4-6-15)18(23)20-10-9-16-19-11-12-24-16/h11-12,14-15H,1-10,13H2,(H,20,23)
• InChIKey: PKBHKXZVSLFSEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-6-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-6-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-cycloheptyl-6-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.381132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8209206
• LogD (pH = 7.4): 1.8213003
• Log P: 1.8213052
• 摩尔折射率: 94.023 cm^3
• 极化性: 36.713272 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.84
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5