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

• ChemBase编号: 478570
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: N1(c2nccnc2)CCC(Cc2cc(F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1cnccn1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H20FN3O/c18-15-3-1-2-14(10-15)11-17(13-22)4-8-21(9-5-17)16-12-19-6-7-20-16/h1-3,6-7,10,12,22H,4-5,8-9,11,13H2
• InChIKey: HIKPGAVJMLGAIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-fluorophenyl)methyl]-1-(pyrazin-2-yl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-fluorophenyl)methyl]-1-(pyrazin-2-yl)piperidin-4-yl}methanol
• 别名: [4-(3-fluorobenzyl)-1-pyrazin-2-ylpiperidin-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): 2.1180248
• LogD (pH = 7.4): 2.1181366
• Log P: 2.118138
• 摩尔折射率: 84.3391 cm^3
• 极化性: 31.637793 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: 2.34
• LOG S: -3.4
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4