3-(4-methylphenoxymethyl)-1-(1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 655178
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N1(C(=O)c2[nH]ccc2)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H22N2O2/c1-14-6-8-16(9-7-14)22-13-15-4-3-11-20(12-15)18(21)17-5-2-10-19-17/h2,5-10,15,19H,3-4,11-13H2,1H3
• InChIKey: LWGRYPVUWFYAAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenoxymethyl)-1-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 3-(4-methylphenoxymethyl)-1-(1H-pyrrole-2-carbonyl)piperidine
• 别名: 3-[(4-methylphenoxy)methyl]-1-(1H-pyrrol-2-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 13.760336
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9389136
• LogD (pH = 7.4): 2.9389133
• Log P: 2.9389136
• 摩尔折射率: 87.3107 cm^3
• 极化性: 33.227566 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.73
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4