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

• ChemBase编号: 404128
• 分子式: C17H31N3O2S
• 平均质量: 341.51194
• 单一同位素质量: 341.21369825
• SMILES: N1(C(=O)CCSC)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C17H31N3O2S/c1-18-9-11-19(12-10-18)16(21)6-5-15-4-3-8-20(14-15)17(22)7-13-23-2/h15H,3-14H2,1-2H3
• InChIKey: GGTJDNRTXDWKJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.818035
• LogD (pH = 7.4): 0.5841503
• Log P: 0.7469707
• 摩尔折射率: 96.4872 cm^3
• 极化性: 37.59051 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: 0.72
• LOG S: -1.05
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5