4-[(4-methylphenyl)sulfanyl]-1-(1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 396351
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: C(=O)(N1CCC(Sc2ccc(cc2)C)CC1)c1[nH]ccc1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H20N2OS/c1-13-4-6-14(7-5-13)21-15-8-11-19(12-9-15)17(20)16-3-2-10-18-16/h2-7,10,15,18H,8-9,11-12H2,1H3
• InChIKey: OMSLYDADHSBLLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)sulfanyl]-1-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 4-[(4-methylphenyl)sulfanyl]-1-(1H-pyrrole-2-carbonyl)piperidine
• 别名: 4-[(4-methylphenyl)thio]-1-(1H-pyrrol-2-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 13.760742
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.0150886
• LogD (pH = 7.4): 3.0150883
• Log P: 3.0150886
• 摩尔折射率: 88.9856 cm^3
• 极化性: 33.756187 Å^3
• 极化表面积: 36.1 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: 1
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.94
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3