4-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 543828
• 分子式: C17H20F2N4
• 平均质量: 318.3643064
• 单一同位素质量: 318.1656031
• SMILES: n1c(N2CC(CCc3c(cc(cc3)F)F)CCC2)ccnc1N
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)c1ccnc(n1)N
• InChI: InChI=1S/C17H20F2N4/c18-14-6-5-13(15(19)10-14)4-3-12-2-1-9-23(11-12)16-7-8-21-17(20)22-16/h5-8,10,12H,1-4,9,11H2,(H2,20,21,22)
• InChIKey: NMKDIFKCDMKUMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-{3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8094566
• LogD (pH = 7.4): 3.877776
• Log P: 4.125781
• 摩尔折射率: 88.4542 cm^3
• 极化性: 31.853468 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.89
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4