1-cyclopentyl-6-oxo-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 863182
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(CC(C(=O)NCc2c(ncs2)c2ccccc2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C21H25N3O2S/c25-19-11-10-16(13-24(19)17-8-4-5-9-17)21(26)22-12-18-20(23-14-27-18)15-6-2-1-3-7-15/h1-3,6-7,14,16-17H,4-5,8-13H2,(H,22,26)
• InChIKey: GWYHFSSVEXSYIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.344263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7874732
• LogD (pH = 7.4): 2.7875032
• Log P: 2.7875037
• 摩尔折射率: 105.3429 cm^3
• 极化性: 42.104965 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: 2.49
• LOG S: -5.75
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5