1-cyclopentyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 551067
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(CC(C(=O)NCc2sc(nc2CC)C)CCC1=O)C1CCCC1
• Canonical SMILES: CCc1nc(sc1CNC(=O)C1CCC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C18H27N3O2S/c1-3-15-16(24-12(2)20-15)10-19-18(23)13-8-9-17(22)21(11-13)14-6-4-5-7-14/h13-14H,3-11H2,1-2H3,(H,19,23)
• InChIKey: PAWVIEUMSKVGDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.343275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7080319
• LogD (pH = 7.4): 1.7093816
• Log P: 1.7093987
• 摩尔折射率: 94.2378 cm^3
• 极化性: 36.55131 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: -3.22
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5