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

• ChemBase编号: 329831
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: N1(c2c(nccn2)OC)CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccnc1OC)Cc1ccccc1F
• InChI: InChI=1S/C18H22FN3O2/c1-24-17-16(20-8-9-21-17)22-10-4-7-18(12-22,13-23)11-14-5-2-3-6-15(14)19/h2-3,5-6,8-9,23H,4,7,10-13H2,1H3
• InChIKey: PGIWZAPCHCWTQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.05955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.710779
• LogD (pH = 7.4): 2.7108312
• Log P: 2.7108319
• 摩尔折射率: 90.9618 cm^3
• 极化性: 34.182312 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: 3.43
• LOG S: -4.55
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5