2-[4-({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]pyridine-4-carbonitrile

• ChemBase编号: 401744
• 分子式: C21H21FN6
• 平均质量: 376.4300432
• 单一同位素质量: 376.18117292
• SMILES: n1(ncc(c1)CNC1CCN(c2nccc(C#N)c2)CC1)c1cc(F)ccc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)NCc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C21H21FN6/c22-18-2-1-3-20(11-18)28-15-17(14-26-28)13-25-19-5-8-27(9-6-19)21-10-16(12-23)4-7-24-21/h1-4,7,10-11,14-15,19,25H,5-6,8-9,13H2
• InChIKey: QCMBEZQERZDJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[4-({[1-(3-fluorophenyl)pyrazol-4-yl]methyl}amino)piperidin-1-yl]pyridine-4-carbonitrile
• 别名: 2-[4-({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]isonicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18502982
• LogD (pH = 7.4): 1.1773846
• Log P: 2.9109228
• 摩尔折射率: 107.7119 cm^3
• 极化性: 40.566788 Å^3
• 极化表面积: 69.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.15
• 极化表面积: 69.77 Å^2
• 可自由旋转的化学键: 5