N'-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,N,N'-trimethylbutanediamide

• ChemBase编号: 656260
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(Cc2c(F)cccc2)CC(N(C(=O)CCC(=O)N(C)C)C)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)CCC(=O)N(C)C
• InChI: InChI=1S/C19H28FN3O2/c1-21(2)18(24)10-11-19(25)22(3)16-8-6-12-23(14-16)13-15-7-4-5-9-17(15)20/h4-5,7,9,16H,6,8,10-14H2,1-3H3
• InChIKey: CJSRSQZKYZFSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,N,N'-trimethylbutanediamide
• IUPAC传统名: N'-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,N,N'-trimethylsuccinamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-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): -0.7353718
• LogD (pH = 7.4): 0.8924625
• Log P: 1.2337202
• 摩尔折射率: 96.8275 cm^3
• 极化性: 37.14756 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -1.05
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6