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

• ChemBase编号: 534938
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• 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/C22H34FN3O/c1-18(2)14-22(27)26(13-12-24(3)4)16-19-8-7-11-25(15-19)17-20-9-5-6-10-21(20)23/h5-6,9-10,14,19H,7-8,11-13,15-17H2,1-4H3
• InChIKey: MZCUISOPMXSSIH-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)-3-methylbut-2-enamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-3-methyl-2-butenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1815553
• LogD (pH = 7.4): 1.3449779
• Log P: 3.2181363
• 摩尔折射率: 111.8809 cm^3
• 极化性: 42.73214 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.21
• LOG S: -2.33
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7