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

• ChemBase编号: 675575
• 分子式: C23H30N2O2S
• 平均质量: 398.5615
• 单一同位素质量: 398.20279921
• SMILES: C(=O)(N(C1CN(CCCc2ccccc2)CCC1)C)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H30N2O2S/c1-18(26)22-14-20(17-28-22)15-23(27)24(2)21-11-7-13-25(16-21)12-6-10-19-8-4-3-5-9-19/h3-5,8-9,14,17,21H,6-7,10-13,15-16H2,1-2H3
• InChIKey: IURJFBKEUXDAJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0790625
• LogD (pH = 7.4): 2.852205
• Log P: 3.6638446
• 摩尔折射率: 115.4728 cm^3
• 极化性: 44.50872 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.96
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8