N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 537709
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N(C(=O)C1CCNCC1)(Cc1c(OC)cccc1)Cc1cc(ccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)C1CCNCC1)Cc1cccc(c1)C
• InChI: InChI=1S/C22H28N2O2/c1-17-6-5-7-18(14-17)15-24(22(25)19-10-12-23-13-11-19)16-20-8-3-4-9-21(20)26-2/h3-9,14,19,23H,10-13,15-16H2,1-2H3
• InChIKey: NLOJEOPRNWPCMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
• 别名: N-(2-methoxybenzyl)-N-(3-methylbenzyl)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09936693
• LogD (pH = 7.4): 0.6838027
• Log P: 3.3253381
• 摩尔折射率: 105.4205 cm^3
• 极化性: 40.953964 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.04
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6