N-[(2,3-dimethylphenyl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 352970
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(C(=O)NCc2c(c(ccc2)C)C)(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCc1cccc(c1C)C
• InChI: InChI=1S/C22H28N2O2/c1-16-7-9-20(10-8-16)26-22(11-13-23-14-12-22)21(25)24-15-19-6-4-5-17(2)18(19)3/h4-10,23H,11-15H2,1-3H3,(H,24,25)
• InChIKey: FTVVGLRVJHMEEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethylphenyl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-[(2,3-dimethylphenyl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-(2,3-dimethylbenzyl)-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Log P: 3.8469338
• 摩尔折射率: 105.2571 cm^3
• 极化性: 40.79959 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.307186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.65977407
• LogD (pH = 7.4): 1.6705381

Provided by Chembridge

• Log P: 3.61
• LOG S: -4.86
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2