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

• ChemBase编号: 676789
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)CCC=C
• Canonical SMILES: COCCN(C(=O)CCC=C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H31FN2O2/c1-3-4-9-21(25)24(14-15-26-2)16-18-10-12-23(13-11-18)17-19-7-5-6-8-20(19)22/h3,5-8,18H,1,4,9-17H2,2H3
• InChIKey: HQUQFPCXRZWLTH-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)pent-4-enamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)pent-4-enamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-4-pentenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.52059925
• LogD (pH = 7.4): 2.2871842
• Log P: 3.0103555
• 摩尔折射率: 104.2739 cm^3
• 极化性: 40.05514 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -2.54
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9