1-(4-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 381646
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(C2CCN(C(=O)C)CC2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H28N2O2S/c1-15(23)21-12-9-17(10-13-21)22-11-5-6-16(14-22)20(24)18-7-3-4-8-19(18)25-2/h3-4,7-8,16-17H,5-6,9-14H2,1-2H3
• InChIKey: FZUKLNLXEKYDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}piperidin-1-yl)ethanone
• 别名: (1'-acetyl-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): -0.54163873
• LogD (pH = 7.4): 1.231906
• Log P: 2.055344
• 摩尔折射率: 104.5143 cm^3
• 极化性: 40.486244 Å^3
• 极化表面积: 40.62 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: 1.49
• LOG S: -2.15
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3