3-{[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 406617
• 分子式: C24H23FN2O
• 平均质量: 374.4506232
• 单一同位素质量: 374.17944159
• SMILES: C(=O)(C1CN(Cc2cnccc2)CCC1)c1cc(c(cc1)c1ccccc1)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C24H23FN2O/c25-23-14-20(10-11-22(23)19-7-2-1-3-8-19)24(28)21-9-5-13-27(17-21)16-18-6-4-12-26-15-18/h1-4,6-8,10-12,14-15,21H,5,9,13,16-17H2
• InChIKey: YLKFREHQPOZIGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 3-{[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]methyl}pyridine
• 别名: (2-fluoro-4-biphenylyl)[1-(3-pyridinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.322727
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.355093
• LogD (pH = 7.4): 4.0394845
• Log P: 4.470155
• 摩尔折射率: 109.8414 cm^3
• 极化性: 43.39378 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.41
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5