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

• ChemBase编号: 428383
• 分子式: C24H32FN3
• 平均质量: 381.5293832
• 单一同位素质量: 381.25802626
• SMILES: N1(C2CCN(CC2)Cc2ncccc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H32FN3/c25-22-10-8-20(9-11-22)6-7-21-4-3-15-28(18-21)24-12-16-27(17-13-24)19-23-5-1-2-14-26-23/h1-2,5,8-11,14,21,24H,3-4,6-7,12-13,15-19H2
• InChIKey: PFZLRLXPHSFXHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 2-[(4-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}piperidin-1-yl)methyl]pyridine
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1'-(2-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): 0.20463745
• LogD (pH = 7.4): 1.2022562
• Log P: 4.18623
• 摩尔折射率: 113.4997 cm^3
• 极化性: 44.143536 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