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

• ChemBase编号: 398340
• 分子式: C19H21FN2O
• 平均质量: 312.3812432
• 单一同位素质量: 312.16379152
• SMILES: N1(C(=O)CCc2cnccc2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)CCc1cccnc1
• InChI: InChI=1S/C19H21FN2O/c20-17-9-7-16(8-10-17)18-5-1-2-13-22(18)19(23)11-6-15-4-3-12-21-14-15/h3-4,7-10,12,14,18H,1-2,5-6,11,13H2
• InChIKey: DIAVGFZKBOOMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 3-{3-[2-(4-fluorophenyl)-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): 3.1636963
• LogD (pH = 7.4): 3.2542858
• Log P: 3.255608
• 摩尔折射率: 88.0665 cm^3
• 极化性: 33.87994 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.81
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4