4-(2-methylphenoxy)-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 320971
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: Cc1ccccc1OC1(CCN(CC1)C(=O)c1[nH]ccc1)C(=O)O
• InChI: InChI=1S/C18H20N2O4/c1-13-5-2-3-7-15(13)24-18(17(22)23)8-11-20(12-9-18)16(21)14-6-4-10-19-14/h2-7,10,19H,8-9,11-12H2,1H3,(H,22,23)
• InChIKey: QYFHUVPPTUFHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenoxy)-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylphenoxy)-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(2-methylphenoxy)-1-(1H-pyrrol-2-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7616272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40361878
• LogD (pH = 7.4): -1.1367005
• Log P: 2.1428866
• 摩尔折射率: 88.7159 cm^3
• 极化性: 33.77311 Å^3
• 极化表面积: 82.63 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: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.2
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 4