4-[(2-methylpyridin-3-yl)oxy]-1-(3-phenylpropyl)piperidine-4-carboxylic acid

• ChemBase编号: 696233
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(C(=O)O)(Oc2c(nccc2)C)CCN(CC1)CCCc1ccccc1
• Canonical SMILES: Cc1ncccc1OC1(CCN(CC1)CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H26N2O3/c1-17-19(10-5-13-22-17)26-21(20(24)25)11-15-23(16-12-21)14-6-9-18-7-3-2-4-8-18/h2-5,7-8,10,13H,6,9,11-12,14-16H2,1H3,(H,24,25)
• InChIKey: OCNQFUKLFHCBDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-1-(3-phenylpropyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2-methylpyridin-3-yl)oxy]-1-(3-phenylpropyl)piperidine-4-carboxylic acid
• 别名: 4-[(2-methylpyridin-3-yl)oxy]-1-(3-phenylpropyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1498926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07599535
• LogD (pH = 7.4): 0.17996389
• Log P: 0.17660038
• 摩尔折射率: 100.4999 cm^3
• 极化性: 39.27199 Å^3
• 极化表面积: 62.66 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: 3.88
• LOG S: -7.17
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7