4-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 576295
• 分子式: C18H23FN4
• 平均质量: 314.4004232
• 单一同位素质量: 314.19067498
• SMILES: n1c(N2CC(CCc3cc(F)ccc3)CCC2)cc(nc1N)C
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H23FN4/c1-13-10-17(22-18(20)21-13)23-9-3-5-15(12-23)8-7-14-4-2-6-16(19)11-14/h2,4,6,10-11,15H,3,5,7-9,12H2,1H3,(H2,20,21,22)
• InChIKey: SHPHLKHOEFEZEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.022396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.272206
• LogD (pH = 7.4): 3.407912
• Log P: 4.1144495
• 摩尔折射率: 92.8293 cm^3
• 极化性: 33.910107 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: 4.31
• LOG S: -5.17
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4