1-[(5-acetylthiophen-3-yl)methyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 547579
• 分子式: C19H20N2OS
• 平均质量: 324.4399
• 单一同位素质量: 324.12963427
• SMILES: c1(scc(c1)CN1CCC(C#N)(CC1)c1ccccc1)C(=O)C
• Canonical SMILES: N#CC1(CCN(CC1)Cc1csc(c1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C19H20N2OS/c1-15(22)18-11-16(13-23-18)12-21-9-7-19(14-20,8-10-21)17-5-3-2-4-6-17/h2-6,11,13H,7-10,12H2,1H3
• InChIKey: GFCNFXCOQJOGRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9444373
• LogD (pH = 7.4): 3.1202152
• Log P: 3.2060492
• 摩尔折射率: 93.8506 cm^3
• 极化性: 35.847725 Å^3
• 极化表面积: 44.1 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: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.5
• 极化表面积: 44.1 Å^2
• 可自由旋转的化学键: 4