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

• ChemBase编号: 388168
• 分子式: C25H32FN3O3
• 平均质量: 441.5382832
• 单一同位素质量: 441.24277012
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)c1cc(NC(=O)C)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)NC(=O)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H32FN3O3/c1-19(30)27-23-8-5-7-21(16-23)25(31)29(14-15-32-2)17-20-10-12-28(13-11-20)18-22-6-3-4-9-24(22)26/h3-9,16,20H,10-15,17-18H2,1-2H3,(H,27,30)
• InChIKey: JBVMFYOCVGFXRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.988088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32679927
• LogD (pH = 7.4): 2.0933838
• Log P: 2.816555
• 摩尔折射率: 125.9344 cm^3
• 极化性: 47.197266 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.03
• LOG S: -4.16
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8