1-(2-methylpropanoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid

• ChemBase编号: 747110
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1(C(=O)C(C)C)CC(C(=O)O)(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(CCCc1ccccc1)C(=O)O)C(C)C
• InChI: InChI=1S/C19H27NO3/c1-15(2)17(21)20-13-7-12-19(14-20,18(22)23)11-6-10-16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H,22,23)
• InChIKey: HDYAXXUAMUMMRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropanoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2-methylpropanoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
• 别名: 1-isobutyryl-3-(3-phenylpropyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.7060595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0552568
• LogD (pH = 7.4): 1.2775077
• Log P: 3.9131284
• 摩尔折射率: 90.0876 cm^3
• 极化性: 35.18162 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.67
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6