4-[4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol

• ChemBase编号: 703274
• 分子式: C24H27NO2S
• 平均质量: 393.54168
• 单一同位素质量: 393.17625011
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(Cc2ccc(C#CCCO)cc2)CCC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C24H27NO2S/c1-28-23-13-11-21(12-14-23)24(27)22-6-4-15-25(18-22)17-20-9-7-19(8-10-20)5-2-3-16-26/h7-14,22,26H,3-4,6,15-18H2,1H3
• InChIKey: MIMTYIBBUXFDHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol
• IUPAC传统名: 4-[4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol
• 别名: {1-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 15.544814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9220607
• LogD (pH = 7.4): 3.6956677
• Log P: 4.521272
• 摩尔折射率: 116.6074 cm^3
• 极化性: 45.444702 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.36
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7