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

• ChemBase编号: 533301
• 分子式: C18H35N3OS
• 平均质量: 341.555
• 单一同位素质量: 341.25008376
• SMILES: N1(C(=O)CCC2CCN(CC2)C(CSC)C)CCN(CC1)CC
• Canonical SMILES: CSCC(N1CCC(CC1)CCC(=O)N1CCN(CC1)CC)C
• InChI: InChI=1S/C18H35N3OS/c1-4-19-11-13-21(14-12-19)18(22)6-5-17-7-9-20(10-8-17)16(2)15-23-3/h16-17H,4-15H2,1-3H3
• InChIKey: LYFKSNLUIPHSBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}propan-1-one
• 别名: 1-ethyl-4-(3-{1-[1-methyl-2-(methylthio)ethyl]-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): -3.3146005
• LogD (pH = 7.4): -0.68301994
• Log P: 1.9497315
• 摩尔折射率: 101.5051 cm^3
• 极化性: 39.75098 Å^3
• 极化表面积: 26.79 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: 2.5
• LOG S: -1.07
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5