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

• ChemBase编号: 677225
• 分子式: C17H20F2N4
• 平均质量: 318.3643064
• 单一同位素质量: 318.1656031
• SMILES: n1c(N2CC(CCc3cc(c(cc3)F)F)CCC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H20F2N4/c18-14-6-5-12(10-15(14)19)3-4-13-2-1-9-23(11-13)16-7-8-21-17(20)22-16/h5-8,10,13H,1-4,9,11H2,(H2,20,21,22)
• InChIKey: VPAANPBBSGZASV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-{3-[2-(3,4-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: 31.850025 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: 3.81
• LOG S: -4.78
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4