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

• ChemBase编号: 395548
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)CCc2nccnc2)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C20H23N3O2S/c1-26-18-7-3-2-6-17(18)20(25)15-5-4-12-23(14-15)19(24)9-8-16-13-21-10-11-22-16/h2-3,6-7,10-11,13,15H,4-5,8-9,12,14H2,1H3
• InChIKey: SIOGJZKGGAXDBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.090025
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.746013
• LogD (pH = 7.4): 1.7460176
• Log P: 1.7460177
• 摩尔折射率: 103.6485 cm^3
• 极化性: 40.122166 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.31
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5