1-cyclopentyl-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 362947
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: N1(CC(C(=O)NCc2nc(sc2)CC)CCC1=O)C1CCCC1
• Canonical SMILES: CCc1scc(n1)CNC(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H25N3O2S/c1-2-15-19-13(11-23-15)9-18-17(22)12-7-8-16(21)20(10-12)14-5-3-4-6-14/h11-12,14H,2-10H2,1H3,(H,18,22)
• InChIKey: VWJKASQHMZOHKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.052024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5262878
• LogD (pH = 7.4): 1.5270512
• Log P: 1.5270611
• 摩尔折射率: 89.34 cm^3
• 极化性: 34.79719 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: 1.72
• LOG S: -3.79
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4