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

• ChemBase编号: 389565
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: N1(C(=O)c2nccnc2)CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cnccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O2/c19-15-4-2-14(3-5-15)10-18(13-23)6-1-9-22(12-18)17(24)16-11-20-7-8-21-16/h2-5,7-8,11,23H,1,6,9-10,12-13H2
• InChIKey: MMQHKXRGVASORB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2553867
• LogD (pH = 7.4): 1.255387
• Log P: 1.255387
• 摩尔折射率: 87.9428 cm^3
• 极化性: 33.44469 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -3.33
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4