{1-[1-(4-chlorophenyl)piperidin-4-yl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 494863
• 分子式: C24H30ClFN2O
• 平均质量: 416.9592032
• 单一同位素质量: 416.20306949
• SMILES: N1(CC(Cc2c(F)cccc2)(CO)CCC1)C1CCN(c2ccc(cc2)Cl)CC1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)c1ccc(cc1)Cl)Cc1ccccc1F
• InChI: InChI=1S/C24H30ClFN2O/c25-20-6-8-21(9-7-20)27-14-10-22(11-15-27)28-13-3-12-24(17-28,18-29)16-19-4-1-2-5-23(19)26/h1-2,4-9,22,29H,3,10-18H2
• InChIKey: HRYMJGUMZOQFGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5546223
• LogD (pH = 7.4): 3.159934
• Log P: 4.745784
• 摩尔折射率: 118.4413 cm^3
• 极化性: 45.275288 Å^3
• 极化表面积: 26.71 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: 2
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.36
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5