3-fluoro-5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 418223
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C21H21FN2O2/c1-15-4-6-20(7-5-15)26-14-16-3-2-8-24(13-16)21(25)18-9-17(12-23)10-19(22)11-18/h4-7,9-11,16H,2-3,8,13-14H2,1H3
• InChIKey: UJCYCFXPFGZAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-fluoro-5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]benzonitrile
• 别名: 3-fluoro-5-({3-[(4-methylphenoxy)methyl]-1-piperidinyl}carbonyl)benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9378264
• LogD (pH = 7.4): 3.9378264
• Log P: 3.9378264
• 摩尔折射率: 98.6124 cm^3
• 极化性: 37.0074 Å^3
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.65
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 4