1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 418009
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: N1(C(=O)CCc2nccnc2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)CCc1nccnc1
• InChI: InChI=1S/C20H24FN3O/c21-19-6-2-1-5-17(19)8-7-16-4-3-13-24(15-16)20(25)10-9-18-14-22-11-12-23-18/h1-2,5-6,11-12,14,16H,3-4,7-10,13,15H2
• InChIKey: JVSSNWYOHMQKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• 别名: 2-(3-{3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}-3-oxopropyl)pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5155208
• LogD (pH = 7.4): 2.5155256
• Log P: 2.5155256
• 摩尔折射率: 94.9716 cm^3
• 极化性: 36.60357 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -4.17
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6