1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 774675
• 分子式: C21H24F2N2O
• 平均质量: 358.4248664
• 单一同位素质量: 358.18566984
• SMILES: N1(C(=O)CCc2ccncc2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)CCc1ccncc1
• InChI: InChI=1S/C21H24F2N2O/c22-19-4-1-5-20(23)18(19)8-6-17-3-2-14-25(15-17)21(26)9-7-16-10-12-24-13-11-16/h1,4-5,10-13,17H,2-3,6-9,14-15H2
• InChIKey: GHGOCTYUXHKCQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 4-(3-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-3-oxopropyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8854182
• LogD (pH = 7.4): 4.000243
• Log P: 4.001984
• 摩尔折射率: 97.7687 cm^3
• 极化性: 37.16974 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.33
• LOG S: -5.04
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6