3-ethyl-1-(1H-indol-5-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 852392
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: C1(C(=O)O)(CN(Cc2cc3c([nH]cc3)cc2)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1ccc2c(c1)cc[nH]2)C(=O)O
• InChI: InChI=1S/C17H22N2O2/c1-2-17(16(20)21)7-3-9-19(12-17)11-13-4-5-15-14(10-13)6-8-18-15/h4-6,8,10,18H,2-3,7,9,11-12H2,1H3,(H,20,21)
• InChIKey: PMUBYHDKAMHJCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(1H-indol-5-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-(1H-indol-5-ylmethyl)piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-(1H-indol-5-ylmethyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7455506
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5063863
• LogD (pH = 7.4): 0.51166815
• Log P: 0.5121096
• 摩尔折射率: 83.0171 cm^3
• 极化性: 33.424 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -5.78
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4