1-(5-acetylthiophene-3-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 666173
• 分子式: C19H18N2O2S
• 平均质量: 338.42342
• 单一同位素质量: 338.10889883
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)cc(sc1)C(=O)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1csc(c1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C19H18N2O2S/c1-14(22)17-11-15(12-24-17)18(23)21-9-7-19(13-20,8-10-21)16-5-3-2-4-6-16/h2-6,11-12H,7-10H2,1H3
• InChIKey: SIGOSCKHULBXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-acetylthiophene-3-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(5-acetylthiophene-3-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(5-acetyl-3-thienyl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.7635565
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.562645
• LogD (pH = 7.4): 2.562645
• Log P: 2.562645
• 摩尔折射率: 94.1797 cm^3
• 极化性: 35.341022 Å^3
• 极化表面积: 61.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.49
• 极化表面积: 61.17 Å^2
• 可自由旋转的化学键: 3