4-(2-methylphenoxy)-1-[2-(1H-pyrrol-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 472921
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2c(C)cccc2)CC1)C(n1cccc1)C
• Canonical SMILES: CC(C(=O)N1CCC(CC1)(Oc1ccccc1C)C(=O)O)n1cccc1
• InChI: InChI=1S/C20H24N2O4/c1-15-7-3-4-8-17(15)26-20(19(24)25)9-13-22(14-10-20)18(23)16(2)21-11-5-6-12-21/h3-8,11-12,16H,9-10,13-14H2,1-2H3,(H,24,25)
• InChIKey: WGEUQGLHJPIMDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenoxy)-1-[2-(1H-pyrrol-1-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylphenoxy)-1-[2-(pyrrol-1-yl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-(2-methylphenoxy)-1-[2-(1H-pyrrol-1-yl)propanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.88456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2151453
• LogD (pH = 7.4): -0.38577357
• Log P: 2.835726
• 摩尔折射率: 97.0574 cm^3
• 极化性: 37.650845 Å^3
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.45
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 5