1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 497916
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(C(=O)N2CC(C(=O)c3c(SC)cccc3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C20H24N2O2S/c1-13-11-14(2)21-18(13)20(24)22-10-6-7-15(12-22)19(23)16-8-4-5-9-17(16)25-3/h4-5,8-9,11,15,21H,6-7,10,12H2,1-3H3
• InChIKey: BIQRILLLVMODMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 15.036441
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5955803
• LogD (pH = 7.4): 3.5955806
• Log P: 3.5955806
• 摩尔折射率: 104.5609 cm^3
• 极化性: 39.254128 Å^3
• 极化表面积: 53.17 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: 2
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.75
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3