1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidine-4-carbonitrile

• ChemBase编号: 770490
• 分子式: C14H16F2N2O
• 平均质量: 266.2864464
• 单一同位素质量: 266.12306958
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C14H16F2N2O/c1-19-13-3-2-12(15)14(16)11(13)9-18-6-4-10(8-17)5-7-18/h2-3,10H,4-7,9H2,1H3
• InChIKey: WOQSUSHTSSWONE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidine-4-carbonitrile
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidine-4-carbonitrile
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.476988
• LogD (pH = 7.4): 2.1522229
• Log P: 2.1734347
• 摩尔折射率: 68.8579 cm^3
• 极化性: 25.758947 Å^3
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.79
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 3