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

• ChemBase编号: 703613
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)c1[nH]ccc1
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C17H20N2OS/c1-13-5-2-3-7-16(13)21-14-8-11-19(12-9-14)17(20)15-6-4-10-18-15/h2-7,10,14,18H,8-9,11-12H2,1H3
• InChIKey: ULJBUGIMZFKTNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)sulfanyl]-1-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 4-[(2-methylphenyl)sulfanyl]-1-(1H-pyrrole-2-carbonyl)piperidine
• 别名: 4-[(2-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: 33.757423 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