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

• ChemBase编号: 399905
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)CC)CC1)c1ccc(SC)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C22H33N3O2S/c1-3-23-14-16-24(17-15-23)21(26)9-4-18-10-12-25(13-11-18)22(27)19-5-7-20(28-2)8-6-19/h5-8,18H,3-4,9-17H2,1-2H3
• InChIKey: SMXOZXBSPKOFEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}propan-1-one
• 别名: 1-ethyl-4-(3-{1-[4-(methylthio)benzoyl]-4-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6225758
• LogD (pH = 7.4): 2.1826181
• Log P: 2.4500732
• 摩尔折射率: 117.661 cm^3
• 极化性: 45.10328 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.05
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4