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

• ChemBase编号: 741277
• 分子式: C18H33N3O2S
• 平均质量: 355.53852
• 单一同位素质量: 355.22934831
• SMILES: N1(C(=O)CCSC)CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)CCC(=O)N1CCN(CC1)CC
• InChI: InChI=1S/C18H33N3O2S/c1-3-19-11-13-21(14-12-19)17(22)5-4-16-6-9-20(10-7-16)18(23)8-15-24-2/h16H,3-15H2,1-2H3
• InChIKey: FRGSDGBQIRJVTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• 别名: 1-ethyl-4-(3-{1-[3-(methylthio)propanoyl]-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): -0.80167246
• LogD (pH = 7.4): 0.75836986
• Log P: 1.0258249
• 摩尔折射率: 101.3128 cm^3
• 极化性: 39.430206 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.39
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5