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

• ChemBase编号: 774877
• 分子式: C21H25FN2O
• 平均质量: 340.4344032
• 单一同位素质量: 340.19509165
• SMILES: N1(C(=O)CCc2cnccc2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)CCc1cccnc1
• InChI: InChI=1S/C21H25FN2O/c22-20-8-2-1-7-19(20)11-9-18-6-4-14-24(16-18)21(25)12-10-17-5-3-13-23-15-17/h1-3,5,7-8,13,15,18H,4,6,9-12,14,16H2
• InChIKey: ZRYOAVCFDBVHDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 3-(3-{3-[2-(2-fluorophenyl)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): 3.7673702
• LogD (pH = 7.4): 3.8579597
• Log P: 3.859282
• 摩尔折射率: 97.5523 cm^3
• 极化性: 37.490765 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: 3.19
• LOG S: -4.78
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6