2-methyl-4-(5-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}furan-2-yl)but-3-yn-2-ol

• ChemBase编号: 491354
• 分子式: C23H25NO4S
• 平均质量: 411.5139
• 单一同位素质量: 411.15042929
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(SC)cc3)CCC2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C23H25NO4S/c1-23(2,27)13-12-18-8-11-20(28-18)22(26)24-14-4-5-17(15-24)21(25)16-6-9-19(29-3)10-7-16/h6-11,17,27H,4-5,14-15H2,1-3H3
• InChIKey: RSRBNFAJZZWTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(5-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}furan-2-yl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(5-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}furan-2-yl)but-3-yn-2-ol
• 别名: {1-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furoyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 13.583196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2666063
• LogD (pH = 7.4): 3.2666059
• Log P: 3.2666063
• 摩尔折射率: 113.5069 cm^3
• 极化性: 43.617893 Å^3
• 极化表面积: 70.75 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -6.8
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5