1-[2-(benzyloxy)ethyl]-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 436736
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: C1(C(=O)O)(CN(CCC1)CCOCc1ccccc1)CC
• Canonical SMILES: CCC1(CCCN(C1)CCOCc1ccccc1)C(=O)O
• InChI: InChI=1S/C17H25NO3/c1-2-17(16(19)20)9-6-10-18(14-17)11-12-21-13-15-7-4-3-5-8-15/h3-5,7-8H,2,6,9-14H2,1H3,(H,19,20)
• InChIKey: YEWVJDFGCZXGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(benzyloxy)ethyl]-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(benzyloxy)ethyl]-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-[2-(benzyloxy)ethyl]-3-ethyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5488563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36302122
• LogD (pH = 7.4): 0.3652443
• Log P: 0.36622506
• 摩尔折射率: 82.9741 cm^3
• 极化性: 32.579613 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -5.91
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7