2-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)pyridine-3-carbonitrile

• ChemBase编号: 395399
• 分子式: C18H19FN4
• 平均质量: 310.3686632
• 单一同位素质量: 310.15937485
• SMILES: c1(c(C#N)cccn1)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: N#Cc1cccnc1NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H19FN4/c19-17-8-2-1-5-15(17)12-23-10-4-7-16(13-23)22-18-14(11-20)6-3-9-21-18/h1-3,5-6,8-9,16H,4,7,10,12-13H2,(H,21,22)
• InChIKey: WHAUZVXXVMMIAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 2-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)pyridine-3-carbonitrile
• 别名: 2-{[1-(2-fluorobenzyl)-3-piperidinyl]amino}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 17.126537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0643916
• LogD (pH = 7.4): 2.6908832
• Log P: 3.0302894
• 摩尔折射率: 90.1893 cm^3
• 极化性: 33.490845 Å^3
• 极化表面积: 51.95 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: 1
• Log P: 3.11
• LOG S: -3.38
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 4