1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(prop-2-en-1-ylsulfanyl)propan-1-one

• ChemBase编号: 532967
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: N1(C(=O)C(SCC=C)C)CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: C=CCSC(C(=O)N1CCN(CC1)Cc1ccccc1CO)C
• InChI: InChI=1S/C18H26N2O2S/c1-3-12-23-15(2)18(22)20-10-8-19(9-11-20)13-16-6-4-5-7-17(16)14-21/h3-7,15,21H,1,8-14H2,2H3
• InChIKey: NJBNAQNRKDHXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(prop-2-en-1-ylsulfanyl)propan-1-one
• IUPAC传统名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(prop-2-en-1-ylsulfanyl)propan-1-one
• 别名: [2-({4-[2-(allylthio)propanoyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.106338
• LogD (pH = 7.4): 1.9922994
• Log P: 2.0311174
• 摩尔折射率: 97.9239 cm^3
• 极化性: 37.870533 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.49
• LOG S: -3.77
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7