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

• ChemBase编号: 356667
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C21H31N3O2S/c1-3-22-11-13-23(14-12-22)16-20(25)24-10-4-5-18(15-24)21(26)17-6-8-19(27-2)9-7-17/h6-9,18H,3-5,10-16H2,1-2H3
• InChIKey: VGXYIGQXJYNARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}ethanone
• 别名: {1-[(4-ethyl-1-piperazinyl)acetyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.394798
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41685957
• LogD (pH = 7.4): 1.9094702
• Log P: 2.123964
• 摩尔折射率: 113.2909 cm^3
• 极化性: 43.851322 Å^3
• 极化表面积: 43.86 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: 2.43
• LOG S: -1.2
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4