3-ethyl-1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 400660
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: C1(C(=O)O)(CN(Cc2cc(OCCO)ccc2)CCC1)CC
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)(CC)C(=O)O
• InChI: InChI=1S/C17H25NO4/c1-2-17(16(20)21)7-4-8-18(13-17)12-14-5-3-6-15(11-14)22-10-9-19/h3,5-6,11,19H,2,4,7-10,12-13H2,1H3,(H,20,21)
• InChIKey: SCLAJQRKKKZMLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[3-(2-hydroxyethoxy)benzyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3780248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.436477
• LogD (pH = 7.4): -0.4364412
• Log P: -0.43469825
• 摩尔折射率: 84.6861 cm^3
• 极化性: 33.19294 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 1.85
• LOG S: -5.09
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7