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

• ChemBase编号: 553950
• 分子式: C19H21FN2O
• 平均质量: 312.3812432
• 单一同位素质量: 312.16379152
• SMILES: N1(C(=O)Cc2cnccc2)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H21FN2O/c20-18-5-3-15(4-6-18)12-16-7-10-22(11-8-16)19(23)13-17-2-1-9-21-14-17/h1-6,9,14,16H,7-8,10-13H2
• InChIKey: ISYQRLILKCBKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: 3-{2-[4-(4-fluorobenzyl)-1-piperidinyl]-2-oxoethyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.811157
• LogD (pH = 7.4): 2.8910441
• Log P: 2.892191
• 摩尔折射率: 88.4273 cm^3
• 极化性: 33.806084 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: 2.99
• LOG S: -2.73
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4