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

• ChemBase编号: 592562
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: n1c(N2CC(Cc3c(F)cccc3)(CO)CCC2)nccc1N(C)C
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(n1)N(C)C)Cc1ccccc1F
• InChI: InChI=1S/C19H25FN4O/c1-23(2)17-8-10-21-18(22-17)24-11-5-9-19(13-24,14-25)12-15-6-3-4-7-16(15)20/h3-4,6-8,10,25H,5,9,11-14H2,1-2H3
• InChIKey: YKGUSDPKLWSJBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3858118
• LogD (pH = 7.4): 3.4398615
• Log P: 3.57271
• 摩尔折射率: 99.5378 cm^3
• 极化性: 36.461315 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 3.94
• LOG S: -5.08
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5