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

• ChemBase编号: 490400
• 分子式: C25H33FN2O2
• 平均质量: 412.5401232
• 单一同位素质量: 412.25260653
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)Cc1c(C)cccc1
• Canonical SMILES: COCCN(C(=O)Cc1ccccc1C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H33FN2O2/c1-20-7-3-4-8-22(20)17-25(29)28(15-16-30-2)18-21-11-13-27(14-12-21)19-23-9-5-6-10-24(23)26/h3-10,21H,11-19H2,1-2H3
• InChIKey: IUMLKLCZYXWJDO-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)-2-(2-methylphenyl)acetamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5826756
• LogD (pH = 7.4): 3.3492603
• Log P: 4.0724316
• 摩尔折射率: 120.164 cm^3
• 极化性: 46.12844 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: 4.39
• LOG S: -3.48
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8