2-(5-acetylthiophen-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase编号: 829655
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(scc(c1)CC(=O)NC1CN(CCc2ccccc2)CCC1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O2S/c1-16(24)20-12-18(15-26-20)13-21(25)22-19-8-5-10-23(14-19)11-9-17-6-3-2-4-7-17/h2-4,6-7,12,15,19H,5,8-11,13-14H2,1H3,(H,22,25)
• InChIKey: QAGZPCQGVCTIBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.791466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7804967
• LogD (pH = 7.4): 2.495483
• Log P: 2.9955997
• 摩尔折射率: 105.9751 cm^3
• 极化性: 40.82421 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.11
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7