1-[(2-fluorophenyl)methyl]-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine

• ChemBase编号: 351626
• 分子式: C25H25FN4
• 平均质量: 400.4912032
• 单一同位素质量: 400.20632504
• SMILES: C(#Cc1ccc(CNC2CN(Cc3c(F)cccc3)CCC2)cc1)c1cncnc1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NCc1ccc(cc1)C#Cc1cncnc1
• InChI: InChI=1S/C25H25FN4/c26-25-6-2-1-4-23(25)17-30-13-3-5-24(18-30)29-16-21-10-7-20(8-11-21)9-12-22-14-27-19-28-15-22/h1-2,4,6-8,10-11,14-15,19,24,29H,3,5,13,16-18H2
• InChIKey: DRNSGMVLVCFELV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-[4-(5-pyrimidinylethynyl)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59305173
• LogD (pH = 7.4): 2.0175974
• Log P: 4.080538
• 摩尔折射率: 113.8662 cm^3
• 极化性: 45.162926 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.36
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7