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

• ChemBase编号: 642786
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: c1(N2CCC(Cc3cc(F)ccc3)(CC2)CO)ncccn1
• Canonical SMILES: OCC1(CCN(CC1)c1ncccn1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H20FN3O/c18-15-4-1-3-14(11-15)12-17(13-22)5-9-21(10-6-17)16-19-7-2-8-20-16/h1-4,7-8,11,22H,5-6,9-10,12-13H2
• InChIKey: ZNPYWPCVMXYDOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7120502
• LogD (pH = 7.4): 2.7142727
• Log P: 2.714301
• 摩尔折射率: 84.9497 cm^3
• 极化性: 31.641003 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.04
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4