N-(1-cycloheptylpiperidin-3-yl)thiophene-3-carboxamide

• ChemBase编号: 477541
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: c1(C(=O)NC2CN(C3CCCCCC3)CCC2)cscc1
• Canonical SMILES: O=C(c1cscc1)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C17H26N2OS/c20-17(14-9-11-21-13-14)18-15-6-5-10-19(12-15)16-7-3-1-2-4-8-16/h9,11,13,15-16H,1-8,10,12H2,(H,18,20)
• InChIKey: COBGIMCZKMGGGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)thiophene-3-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)thiophene-3-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.054089
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.24704842
• LogD (pH = 7.4): 1.7046831
• Log P: 3.5560524
• 摩尔折射率: 87.9844 cm^3
• 极化性: 33.98867 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.05
• LOG S: -3.99
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3