{3-[(4-fluorophenyl)methyl]-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl}methanol

• ChemBase编号: 463052
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(nc(ccn1)NC)N1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(n1)NC)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O/c1-20-16-7-9-21-17(22-16)23-10-2-8-18(12-23,13-24)11-14-3-5-15(19)6-4-14/h3-7,9,24H,2,8,10-13H2,1H3,(H,20,21,22)
• InChIKey: SHRZDXILHSOFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl}methanol
• 别名: {3-(4-fluorobenzyl)-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.05962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7109041
• LogD (pH = 7.4): 2.7796845
• Log P: 2.9374442
• 摩尔折射率: 95.303 cm^3
• 极化性: 34.623436 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.91
• LOG S: -4.95
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5