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

• ChemBase编号: 616608
• 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(c(s2)C)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H25N3O2S/c1-11-12(2)23-15(19-11)9-18-17(22)13-7-8-16(21)20(10-13)14-5-3-4-6-14/h13-14H,3-10H2,1-2H3,(H,18,22)
• InChIKey: IAAODWLSWRKHAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.63699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.471785
• LogD (pH = 7.4): 1.4723783
• Log P: 1.472386
• 摩尔折射率: 89.7694 cm^3
• 极化性: 34.719513 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: 1.64
• LOG S: -3.96
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4