2-(3-fluorophenyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)acetamide

• ChemBase编号: 439846
• 分子式: C26H35FN2O2
• 平均质量: 426.5667032
• 单一同位素质量: 426.26825659
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)Cc1cccc(c1)F)CC(C)C
• InChI: InChI=1S/C26H35FN2O2/c1-20(2)17-29(26(30)16-22-7-6-9-24(27)15-22)18-21-11-13-28(14-12-21)19-23-8-4-5-10-25(23)31-3/h4-10,15,20-21H,11-14,16-19H2,1-3H3
• InChIKey: CGSFAYUBPJFOIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)acetamide
• 别名: 2-(3-fluorophenyl)-N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8989129
• LogD (pH = 7.4): 3.663664
• Log P: 4.6926174
• 摩尔折射率: 124.2867 cm^3
• 极化性: 48.031647 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.95
• LOG S: -4.43
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7