3-[2-(4-methoxyphenyl)ethyl]-1-(thiophene-3-carbonyl)piperidine

• ChemBase编号: 424727
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: C(=O)(N1CC(CCc2ccc(cc2)OC)CCC1)c1cscc1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cscc1
• InChI: InChI=1S/C19H23NO2S/c1-22-18-8-6-15(7-9-18)4-5-16-3-2-11-20(13-16)19(21)17-10-12-23-14-17/h6-10,12,14,16H,2-5,11,13H2,1H3
• InChIKey: HDZRTSFYTIYKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenyl)ethyl]-1-(thiophene-3-carbonyl)piperidine
• IUPAC传统名: 3-[2-(4-methoxyphenyl)ethyl]-1-(thiophene-3-carbonyl)piperidine
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-1-(3-thienylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.132289
• LogD (pH = 7.4): 4.1322894
• Log P: 4.1322894
• 摩尔折射率: 94.4094 cm^3
• 极化性: 36.017715 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.86
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4