N-benzyl-3-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-N-methylpropanamide

• ChemBase编号: 364437
• 分子式: C26H36N2O2
• 平均质量: 408.57624
• 单一同位素质量: 408.2776784
• SMILES: c1(cc(c(cc1C)OC)C)CN1CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C26H36N2O2/c1-20-17-25(30-4)21(2)16-24(20)19-28-14-12-22(13-15-28)10-11-26(29)27(3)18-23-8-6-5-7-9-23/h5-9,16-17,22H,10-15,18-19H2,1-4H3
• InChIKey: ZOQHHQNIGNGZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-N-methylpropanamide
• 别名: N-benzyl-3-[1-(4-methoxy-2,5-dimethylbenzyl)-4-piperidinyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5329591
• LogD (pH = 7.4): 2.9675682
• Log P: 4.8549776
• 摩尔折射率: 124.9325 cm^3
• 极化性: 48.25653 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.83
• LOG S: -4.91
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7