3-[(4-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 745893
• 分子式: C24H32FN3
• 平均质量: 381.5293832
• 单一同位素质量: 381.25802626
• SMILES: N1(C2CCN(Cc3cnccc3)CC2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H32FN3/c25-23-9-7-20(8-10-23)5-6-21-4-2-14-28(19-21)24-11-15-27(16-12-24)18-22-3-1-13-26-17-22/h1,3,7-10,13,17,21,24H,2,4-6,11-12,14-16,18-19H2
• InChIKey: YHJFCXOGDKRERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 3-[(4-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}piperidin-1-yl)methyl]pyridine
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1'-(3-pyridinylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4972839
• LogD (pH = 7.4): 1.0521338
• Log P: 4.1047583
• 摩尔折射率: 114.0219 cm^3
• 极化性: 44.142677 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 4.38
• LOG S: -3.41
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6