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

• ChemBase编号: 331719
• 分子式: C21H25FN2O
• 平均质量: 340.4344032
• 单一同位素质量: 340.19509165
• SMILES: N1(C(=O)CCc2ccncc2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)CCc1ccncc1
• InChI: InChI=1S/C21H25FN2O/c22-20-6-2-1-5-19(20)9-7-18-4-3-15-24(16-18)21(25)10-8-17-11-13-23-14-12-17/h1-2,5-6,11-14,18H,3-4,7-10,15-16H2
• InChIKey: FDFXISDOWJDFKR-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-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 4-(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): 3.7427163
• LogD (pH = 7.4): 3.857541
• Log P: 3.859282
• 摩尔折射率: 97.5523 cm^3
• 极化性: 37.490612 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