N'-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N'-(2-methoxyethyl)-N,N-dimethylbutanediamide

• ChemBase编号: 649960
• 分子式: C22H34FN3O3
• 平均质量: 407.5220632
• 单一同位素质量: 407.25842018
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)CCC(=O)N(C)C
• Canonical SMILES: COCCN(C(=O)CCC(=O)N(C)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H34FN3O3/c1-24(2)21(27)8-9-22(28)26(14-15-29-3)16-18-10-12-25(13-11-18)17-19-6-4-5-7-20(19)23/h4-7,18H,8-17H2,1-3H3
• InChIKey: LLKXUNCPDBBVHR-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)-N,N-dimethylbutanediamide
• IUPAC传统名: N'-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N'-(2-methoxyethyl)-N,N-dimethylsuccinamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-N',N'-dimethylsuccinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2998134
• LogD (pH = 7.4): 0.4667713
• Log P: 1.1899425
• 摩尔折射率: 112.9098 cm^3
• 极化性: 43.370617 Å^3
• 极化表面积: 53.09 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: 2.39
• LOG S: -1.36
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9