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

• ChemBase编号: 683723
• 分子式: C17H20F2N4O
• 平均质量: 334.3637064
• 单一同位素质量: 334.16051772
• SMILES: N1(c2ncccn2)CC(NCc2c(OC(F)F)cccc2)CCC1
• Canonical SMILES: FC(Oc1ccccc1CNC1CCCN(C1)c1ncccn1)F
• InChI: InChI=1S/C17H20F2N4O/c18-16(19)24-15-7-2-1-5-13(15)11-22-14-6-3-10-23(12-14)17-20-8-4-9-21-17/h1-2,4-5,7-9,14,16,22H,3,6,10-12H2
• InChIKey: GUSPELMEUQLGOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47824228
• LogD (pH = 7.4): 2.0528111
• Log P: 3.4312866
• 摩尔折射率: 88.1172 cm^3
• 极化性: 33.07779 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: 2.98
• LOG S: -4.22
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6