1-[(3-chloro-2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile

• ChemBase编号: 424626
• 分子式: C14H15ClF2N2
• 平均质量: 284.7321064
• 单一同位素质量: 284.08918261
• SMILES: c1(c(c(CN2CCC(C#N)(CC2)C)ccc1F)F)Cl
• Canonical SMILES: N#CC1(C)CCN(CC1)Cc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C14H15ClF2N2/c1-14(9-18)4-6-19(7-5-14)8-10-2-3-11(16)12(15)13(10)17/h2-3H,4-8H2,1H3
• InChIKey: ZMGUNZUASLNHGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[(3-chloro-2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
• 别名: 1-(3-chloro-2,4-difluorobenzyl)-4-methylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8270388
• LogD (pH = 7.4): 3.471818
• Log P: 3.491165
• 摩尔折射率: 71.7005 cm^3
• 极化性: 27.021416 Å^3
• 极化表面积: 27.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.16
• 极化表面积: 27.03 Å^2
• 可自由旋转的化学键: 2