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

• ChemBase编号: 721700
• 分子式: C24H23FN2O
• 平均质量: 374.4506232
• 单一同位素质量: 374.17944159
• SMILES: C(=O)(C1CN(Cc2ccncc2)CCC1)c1cc(c(cc1)c1ccccc1)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C24H23FN2O/c25-23-15-20(8-9-22(23)19-5-2-1-3-6-19)24(28)21-7-4-14-27(17-21)16-18-10-12-26-13-11-18/h1-3,5-6,8-13,15,21H,4,7,14,16-17H2
• InChIKey: HXKLCNZWUIHIAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.322739
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2636728
• LogD (pH = 7.4): 3.977542
• Log P: 4.470155
• 摩尔折射率: 109.8414 cm^3
• 极化性: 43.39352 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: -4.42
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5