4-methoxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)benzamide

• ChemBase编号: 445762
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: N(C(=O)c1ccc(cc1)OC)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N(CC1CCN(CC1)Cc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C26H36N2O3/c1-20(2)17-28(26(29)22-9-11-24(30-3)12-10-22)18-21-13-15-27(16-14-21)19-23-7-5-6-8-25(23)31-4/h5-12,20-21H,13-19H2,1-4H3
• InChIKey: ZSPIYMSEDJOKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)benzamide
• IUPAC传统名: 4-methoxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)benzamide
• 别名: N-isobutyl-4-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6183743
• LogD (pH = 7.4): 3.3831255
• Log P: 4.412079
• 摩尔折射率: 126.4821 cm^3
• 极化性: 48.84885 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -3.73
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6