4-(3-methylphenoxy)-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 419296
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc(ccc2)C)CC1)c1[nH]ccc1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)c1ccc[nH]1)C(=O)O
• InChI: InChI=1S/C18H20N2O4/c1-13-4-2-5-14(12-13)24-18(17(22)23)7-10-20(11-8-18)16(21)15-6-3-9-19-15/h2-6,9,12,19H,7-8,10-11H2,1H3,(H,22,23)
• InChIKey: JMMCQZDBWYBWGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-methylphenoxy)-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-methylphenoxy)-1-(1H-pyrrol-2-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7548954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39711466
• LogD (pH = 7.4): -1.1396322
• Log P: 2.1428866
• 摩尔折射率: 88.7159 cm^3
• 极化性: 33.772274 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