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

• ChemBase编号: 467529
• 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(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)CCc1nccnc1
• InChI: InChI=1S/C20H24FN3O/c21-18-5-1-3-16(13-18)6-7-17-4-2-12-24(15-17)20(25)9-8-19-14-22-10-11-23-19/h1,3,5,10-11,13-14,17H,2,4,6-9,12,15H2
• InChIKey: BHFPESIZHWCIML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.23
• LOG S: -4.34
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 94.9716 cm^3
• 极化性: 36.602203 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
• 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