{4-[(3-fluorophenyl)methyl]-1-(6-methoxypyrimidin-4-yl)piperidin-4-yl}methanol

• ChemBase编号: 657270
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(N2CCC(Cc3cc(F)ccc3)(CC2)CO)cc(ncn1)OC
• Canonical SMILES: OCC1(CCN(CC1)c1ncnc(c1)OC)Cc1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O2/c1-24-17-10-16(20-13-21-17)22-7-5-18(12-23,6-8-22)11-14-3-2-4-15(19)9-14/h2-4,9-10,13,23H,5-8,11-12H2,1H3
• InChIKey: ZZOXOXIFUPOUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-fluorophenyl)methyl]-1-(6-methoxypyrimidin-4-yl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-fluorophenyl)methyl]-1-(6-methoxypyrimidin-4-yl)piperidin-4-yl}methanol
• 别名: [4-(3-fluorobenzyl)-1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.996347
• LogD (pH = 7.4): 3.065796
• Log P: 3.0667589
• 摩尔折射率: 92.0939 cm^3
• 极化性: 34.17558 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.08
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5