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

• ChemBase编号: 387705
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: s1c(ccc1CN1CC(NC(=O)C)CCC1)c1ccccc1
• Canonical SMILES: CC(=O)NC1CCCN(C1)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C18H22N2OS/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/h2-4,6-7,9-10,16H,5,8,11-13H2,1H3,(H,19,21)
• InChIKey: FTDVAORRMIOBED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.827182
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.15607665
• LogD (pH = 7.4): 1.919647
• Log P: 2.9588828
• 摩尔折射率: 91.0157 cm^3
• 极化性: 36.691795 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: 2.66
• LOG S: -3.77
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4