3-[(methylsulfanyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 853012
• 分子式: C17H21N3OS2
• 平均质量: 347.49814
• 单一同位素质量: 347.11260431
• SMILES: C(=O)(N1CC(CSC)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C17H21N3OS2/c1-22-10-13-3-2-8-20(9-13)17(21)19-15-6-4-14(5-7-15)16-11-23-12-18-16/h4-7,11-13H,2-3,8-10H2,1H3,(H,19,21)
• InChIKey: CPDBMZMIQCUBJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(methylsulfanyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[(methylsulfanyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-1-carboxamide
• 别名: 3-[(methylthio)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.072963
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.475159
• LogD (pH = 7.4): 3.4752252
• Log P: 3.4752269
• 摩尔折射率: 98.4868 cm^3
• 极化性: 38.44124 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.71
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4