N-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-3-yl}acetamide

• ChemBase编号: 352614
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: s1c(ccc1CN1CC(NC(=O)C)CCC1)C1CCCCC1
• Canonical SMILES: CC(=O)NC1CCCN(C1)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C18H28N2OS/c1-14(21)19-16-8-5-11-20(12-16)13-17-9-10-18(22-17)15-6-3-2-4-7-15/h9-10,15-16H,2-8,11-13H2,1H3,(H,19,21)
• InChIKey: MMXHYTVBFWJWAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-3-yl}acetamide
• IUPAC传统名: N-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-3-yl}acetamide
• 别名: N-{1-[(5-cyclohexyl-2-thienyl)methyl]piperidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.680468
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.97512096
• LogD (pH = 7.4): 2.748353
• Log P: 3.5623798
• 摩尔折射率: 92.1481 cm^3
• 极化性: 35.954052 Å^3
• 极化表面积: 32.34 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: 3.27
• LOG S: -4.33
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4