1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(4-methylphenoxy)piperidine

• ChemBase编号: 612987
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C18H22N2O2/c1-14-5-7-15(8-6-14)22-16-9-12-20(13-10-16)18(21)17-4-3-11-19(17)2/h3-8,11,16H,9-10,12-13H2,1-2H3
• InChIKey: SXHKKDIHYCYPME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.660432
• LogD (pH = 7.4): 2.660432
• Log P: 2.660432
• 摩尔折射率: 87.4882 cm^3
• 极化性: 33.14598 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.84
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3