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

• ChemBase编号: 423338
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)CCC(=O)N(C)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1ccccc1F)C)CCC(=O)N(C)C
• InChI: InChI=1S/C21H32FN3O2/c1-23(2)20(26)8-9-21(27)24(3)16-17-10-13-25(14-11-17)15-12-18-6-4-5-7-19(18)22/h4-7,17H,8-16H2,1-3H3
• InChIKey: HBCBJTAMSKSFLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,N,N'-trimethylbutanediamide
• IUPAC传统名: N'-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,N,N'-trimethylsuccinamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,N',N'-trimethylsuccinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3870164
• LogD (pH = 7.4): 0.35568407
• Log P: 1.5255792
• 摩尔折射率: 106.6213 cm^3
• 极化性: 40.75122 Å^3
• 极化表面积: 43.86 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: 2.11
• LOG S: -2.17
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8