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

• ChemBase编号: 500427
• 分子式: C22H36FN3O
• 平均质量: 377.5391432
• 单一同位素质量: 377.28424101
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)C(C)(C)C
• Canonical SMILES: CN(CCN(C(=O)C(C)(C)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H36FN3O/c1-22(2,3)21(27)26(14-13-24(4)5)16-18-9-8-12-25(15-18)17-19-10-6-7-11-20(19)23/h6-7,10-11,18H,8-9,12-17H2,1-5H3
• InChIKey: BKALHNNAZWZHHV-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)-2,2-dimethylpropanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7435992
• LogD (pH = 7.4): 1.7810606
• Log P: 3.6313834
• 摩尔折射率: 110.9801 cm^3
• 极化性: 42.97244 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.47
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8