3-[(methylsulfanyl)methyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine

• ChemBase编号: 624944
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C17H21N3OS/c1-22-12-13-3-2-10-20(11-13)17(21)15-6-4-14(5-7-15)16-8-9-18-19-16/h4-9,13H,2-3,10-12H2,1H3,(H,18,19)
• InChIKey: ZGVQCGFSYVOUAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(methylsulfanyl)methyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine
• IUPAC传统名: 3-[(methylsulfanyl)methyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine
• 别名: 3-[(methylthio)methyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.759278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0669448
• LogD (pH = 7.4): 3.0670917
• Log P: 3.0670936
• 摩尔折射率: 92.5045 cm^3
• 极化性: 36.149677 Å^3
• 极化表面积: 48.99 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: 1.68
• LOG S: -2.94
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4