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

• ChemBase编号: 723065
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: n1c(N2CCC(Cc3cc(F)ccc3)(CC2)CO)ccnc1C
• Canonical SMILES: OCC1(CCN(CC1)c1ccnc(n1)C)Cc1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O/c1-14-20-8-5-17(21-14)22-9-6-18(13-23,7-10-22)12-15-3-2-4-16(19)11-15/h2-5,8,11,23H,6-7,9-10,12-13H2,1H3
• InChIKey: PJJMNGPGVCAQIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4530628
• LogD (pH = 7.4): 3.2770026
• Log P: 3.3116477
• 摩尔折射率: 89.9416 cm^3
• 极化性: 33.398804 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: 2.37
• LOG S: -3.52
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4