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

• ChemBase编号: 493820
• 分子式: C21H24F2N2O
• 平均质量: 358.4248664
• 单一同位素质量: 358.18566984
• SMILES: N1(C(=O)CCc2cnccc2)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C21H24F2N2O/c22-19-9-8-18(20(23)13-19)7-5-17-4-2-12-25(15-17)21(26)10-6-16-3-1-11-24-14-16/h1,3,8-9,11,13-14,17H,2,4-7,10,12,15H2
• InChIKey: UUXSHTRDPVSETD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 3-(3-{3-[2-(2,4-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): 3.910072
• LogD (pH = 7.4): 4.000662
• Log P: 4.001984
• 摩尔折射率: 97.7687 cm^3
• 极化性: 37.16812 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: -5.15
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6