N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3-(2-methylphenyl)propanamide

• ChemBase编号: 825174
• 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(F)cccc2)CC1)CCOC)CCc1c(C)cccc1
• Canonical SMILES: COCCN(C(=O)CCc1ccccc1C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H35FN2O2/c1-21-7-3-4-8-23(21)11-12-26(30)29(17-18-31-2)19-22-13-15-28(16-14-22)20-24-9-5-6-10-25(24)27/h3-10,22H,11-20H2,1-2H3
• InChIKey: SZJUIQMDAGIMBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3-(2-methylphenyl)propanamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3-(2-methylphenyl)propanamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-3-(2-methylphenyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.027244
• LogD (pH = 7.4): 3.793829
• Log P: 4.517
• 摩尔折射率: 124.765 cm^3
• 极化性: 47.97194 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.77
• LOG S: -3.84
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9