N-[(1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 540174
• 分子式: C17H28N2OS
• 平均质量: 308.48202
• 单一同位素质量: 308.19223453
• SMILES: s1c(ccc1CC(C)C)CN1CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(Cc1ccc(s1)CN1CCC(CC1)CNC(=O)C)C
• InChI: InChI=1S/C17H28N2OS/c1-13(2)10-16-4-5-17(21-16)12-19-8-6-15(7-9-19)11-18-14(3)20/h4-5,13,15H,6-12H2,1-3H3,(H,18,20)
• InChIKey: PRENCFVCPCNJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperidin-4-yl)methyl]acetamide
• 别名: N-({1-[(5-isobutyl-2-thienyl)methyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.875952
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.060345225
• LogD (pH = 7.4): 1.5334445
• Log P: 3.1401663
• 摩尔折射率: 89.8641 cm^3
• 极化性: 34.841198 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.84
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6