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

• ChemBase编号: 632629
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: N1(c2ncccn2)CC(NCc2ccc(OC(F)(F)F)cc2)CCC1
• Canonical SMILES: FC(Oc1ccc(cc1)CNC1CCCN(C1)c1ncccn1)(F)F
• InChI: InChI=1S/C17H19F3N4O/c18-17(19,20)25-15-6-4-13(5-7-15)11-23-14-3-1-10-24(12-14)16-21-8-2-9-22-16/h2,4-9,14,23H,1,3,10-12H2
• InChIKey: GZOPMTDQTCQXNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97218317
• LogD (pH = 7.4): 2.2686357
• Log P: 4.0933113
• 摩尔折射率: 84.7154 cm^3
• 极化性: 32.879623 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.51
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5