{3-[(2,4-difluorophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}methanol

• ChemBase编号: 794399
• 分子式: C26H34F2N2O
• 平均质量: 428.5577664
• 单一同位素质量: 428.26392016
• SMILES: N1(CC(Cc2c(cc(cc2)F)F)(CO)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)CCc1ccccc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C26H34F2N2O/c27-23-8-7-22(25(28)17-23)18-26(20-31)12-4-13-30(19-26)24-10-15-29(16-11-24)14-9-21-5-2-1-3-6-21/h1-3,5-8,17,24,31H,4,9-16,18-20H2
• InChIKey: PYGMBZWJEZXOTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}methanol
• 别名: [3-(2,4-difluorobenzyl)-1'-(2-phenylethyl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.6420576
• LogD (pH = 7.4): 2.0247715
• Log P: 4.406455
• 摩尔折射率: 122.722 cm^3
• 极化性: 47.06597 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.060298
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 3.86
• LOG S: -4.21
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3