1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-hydroxy-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 440631
• 分子式: C16H23ClN2O2S
• 平均质量: 342.88402
• 单一同位素质量: 342.11687667
• SMILES: N1(C(=O)C(CCSC)O)CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCN(CC1)Cc1cccc(c1)Cl)O
• InChI: InChI=1S/C16H23ClN2O2S/c1-22-10-5-15(20)16(21)19-8-6-18(7-9-19)12-13-3-2-4-14(17)11-13/h2-4,11,15,20H,5-10,12H2,1H3
• InChIKey: LHDVKNXDVJMAAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-hydroxy-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-hydroxy-4-(methylsulfanyl)butan-1-one
• 别名: 1-[4-(3-chlorobenzyl)-1-piperazinyl]-4-(methylthio)-1-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 13.144046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3658252
• LogD (pH = 7.4): 1.9781386
• Log P: 1.9956458
• 摩尔折射率: 93.0116 cm^3
• 极化性: 36.298573 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.35
• LOG S: -3.71
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6