1-cyclobutanecarbonyl-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 666032
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N(Cc2nccs2)CCO)CC1
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)C(=O)C1CCC1)Cc1nccs1
• InChI: InChI=1S/C17H25N3O3S/c21-10-9-20(12-15-18-6-11-24-15)17(23)14-4-7-19(8-5-14)16(22)13-2-1-3-13/h6,11,13-14,21H,1-5,7-10,12H2
• InChIKey: JUCRQBFCGMONMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.57342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.121084906
• LogD (pH = 7.4): 0.12127674
• Log P: 0.121279195
• 摩尔折射率: 91.6973 cm^3
• 极化性: 35.53519 Å^3
• 极化表面积: 73.74 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: 1.2
• LOG S: -2.79
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6