1-(1-methylpiperidin-4-yl)-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 842896
• 分子式: C19H28N2OS
• 平均质量: 332.50342
• 单一同位素质量: 332.19223453
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C19H28N2OS/c1-20-12-9-16(10-13-20)21-11-5-6-15(14-21)19(22)17-7-3-4-8-18(17)23-2/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3
• InChIKey: OXKWGNVKKKORPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: (1'-methyl-1,4'-bipiperidin-3-yl)[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.190876
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2546431
• LogD (pH = 7.4): 1.2800857
• Log P: 2.82845
• 摩尔折射率: 100.2431 cm^3
• 极化性: 38.982525 Å^3
• 极化表面积: 23.55 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.05
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3