1-cycloheptyl-6-oxo-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 321140
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: N1(CC(C(=O)NCc2nccs2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1nccs1
• InChI: InChI=1S/C17H25N3O2S/c21-16-8-7-13(17(22)19-11-15-18-9-10-23-15)12-20(16)14-5-3-1-2-4-6-14/h9-10,13-14H,1-8,11-12H2,(H,19,22)
• InChIKey: GJFAQXGJSXIAMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.456112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5840961
• LogD (pH = 7.4): 1.5842896
• Log P: 1.5842924
• 摩尔折射率: 89.3236 cm^3
• 极化性: 34.878834 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: 2.21
• LOG S: -3.53
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4