1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 475558
• 分子式: C18H27NO4S
• 平均质量: 353.47628
• 单一同位素质量: 353.16607935
• SMILES: C1(C(=O)O)(CN(Cc2c(cc(c(c2)OC)SC)OC)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1cc(OC)c(cc1OC)SC)C(=O)O
• InChI: InChI=1S/C18H27NO4S/c1-5-18(17(20)21)7-6-8-19(12-18)11-13-9-15(23-3)16(24-4)10-14(13)22-2/h9-10H,5-8,11-12H2,1-4H3,(H,20,21)
• InChIKey: BYLHUNZENJBXCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-[2,5-dimethoxy-4-(methylthio)benzyl]-3-ethylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0229325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72742075
• LogD (pH = 7.4): 0.7032317
• Log P: 0.72751397
• 摩尔折射率: 97.6159 cm^3
• 极化性: 38.138386 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -6.68
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7