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

• ChemBase编号: 651274
• 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(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C21H25FN2O/c22-20-7-1-4-17(14-20)8-9-19-6-3-13-24(16-19)21(25)11-10-18-5-2-12-23-15-18/h1-2,4-5,7,12,14-15,19H,3,6,8-11,13,16H2
• InChIKey: IARURWYKLLHIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 3-(3-{3-[2-(3-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: 37.489384 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: -4.95
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6