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

• ChemBase编号: 314804
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(=O)(N1CC(COc2cc(ccc2)C)CCC1)c1c[nH]cc1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C18H22N2O2/c1-14-4-2-6-17(10-14)22-13-15-5-3-9-20(12-15)18(21)16-7-8-19-11-16/h2,4,6-8,10-11,15,19H,3,5,9,12-13H2,1H3
• InChIKey: HJMQOWCYMVWDOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0189123
• LogD (pH = 7.4): 3.0189123
• Log P: 3.0189123
• 摩尔折射率: 87.4332 cm^3
• 极化性: 33.227665 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
• Acid pKa: 14.707644

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.05
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4