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

• ChemBase编号: 856851
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: N1(C(=O)CCc2ccncc2)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C21H24N2O2S/c1-26-19-7-3-2-6-18(19)21(25)17-5-4-14-23(15-17)20(24)9-8-16-10-12-22-13-11-16/h2-3,6-7,10-13,17H,4-5,8-9,14-15H2,1H3
• InChIKey: IGXGMRSYLMHWQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: [2-(methylthio)phenyl]{1-[3-(4-pyridinyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Log P: 3.0897741
• 摩尔折射率: 106.2292 cm^3
• 极化性: 41.01666 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.090025
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9732084
• LogD (pH = 7.4): 3.0880332

Provided by Chembridge

• Log P: 2.58
• LOG S: -3.92
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0