3-ethyl-1-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 376593
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: C1(C(=O)O)(CN(Cc2ccc(C#CCO)cc2)CCC1)CC
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCCC(C1)(CC)C(=O)O
• InChI: InChI=1S/C18H23NO3/c1-2-18(17(21)22)10-4-11-19(14-18)13-16-8-6-15(7-9-16)5-3-12-20/h6-9,20H,2,4,10-14H2,1H3,(H,21,22)
• InChIKey: NJUYDXMNWFHZBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[4-(3-hydroxyprop-1-yn-1-yl)benzyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4801679
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1169876
• LogD (pH = 7.4): 0.118634425
• Log P: 0.11962647
• 摩尔折射率: 84.3784 cm^3
• 极化性: 33.241608 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 3.02
• LOG S: -6.05
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6