N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-phenoxyacetamide

• ChemBase编号: 777737
• 分子式: C25H34FN3O2
• 平均质量: 427.5547632
• 单一同位素质量: 427.26350556
• SMILES: N1(Cc2c(F)cccc2)CC(CN(C(=O)COc2ccccc2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN(C(=O)COc1ccccc1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C25H34FN3O2/c1-27(2)15-16-29(25(30)20-31-23-11-4-3-5-12-23)18-21-9-8-14-28(17-21)19-22-10-6-7-13-24(22)26/h3-7,10-13,21H,8-9,14-20H2,1-2H3
• InChIKey: WEPSWFZGBPFCAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-phenoxyacetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-phenoxyacetamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 16.57191
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0261958
• LogD (pH = 7.4): 1.49847
• Log P: 3.3487506
• 摩尔折射率: 123.2398 cm^3
• 极化性: 47.71896 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 4.63
• LOG S: -1.97
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9