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

• ChemBase编号: 526361
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C18H22N2OS/c1-14-6-3-4-8-17(14)22-15-9-12-20(13-10-15)18(21)16-7-5-11-19(16)2/h3-8,11,15H,9-10,12-13H2,1-2H3
• InChIKey: SOSPAPXXUXGUCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2387645
• LogD (pH = 7.4): 3.2387645
• Log P: 3.2387645
• 摩尔折射率: 93.8823 cm^3
• 极化性: 35.518795 Å^3
• 极化表面积: 25.24 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: 0
• Log P: 2.28
• LOG S: -3.44
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 3