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

• ChemBase编号: 684146
• 分子式: C24H24N4
• 平均质量: 368.47416
• 单一同位素质量: 368.20009679
• SMILES: C(#Cc1ccc(CN2CC(Nc3ccccc3)CCC2)cc1)c1cncnc1
• Canonical SMILES: c1ccc(cc1)NC1CCCN(C1)Cc1ccc(cc1)C#Cc1cncnc1
• InChI: InChI=1S/C24H24N4/c1-2-5-23(6-3-1)27-24-7-4-14-28(18-24)17-21-11-8-20(9-12-21)10-13-22-15-25-19-26-16-22/h1-3,5-6,8-9,11-12,15-16,19,24,27H,4,7,14,17-18H2
• InChIKey: ZOIOLAYERJINDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine
• IUPAC传统名: N-phenyl-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine
• 别名: N-phenyl-1-[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): 0.76145
• LogD (pH = 7.4): 2.43495
• Log P: 3.8522651
• 摩尔折射率: 110.5956 cm^3
• 极化性: 43.326847 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.07
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6