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

• ChemBase编号: 467445
• 分子式: C21H26FNO
• 平均质量: 327.4356432
• 单一同位素质量: 327.19984268
• SMILES: N1(Cc2c(C)cccc2)CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccccc1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26FNO/c1-17-5-2-3-6-19(17)14-23-12-4-11-21(15-23,16-24)13-18-7-9-20(22)10-8-18/h2-3,5-10,24H,4,11-16H2,1H3
• InChIKey: GPISMHOZYOQRTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• 别名: [3-(4-fluorobenzyl)-1-(2-methylbenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060437
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1377416
• LogD (pH = 7.4): 2.5687282
• Log P: 4.461707
• 摩尔折射率: 97.3407 cm^3
• 极化性: 37.412075 Å^3
• 极化表面积: 23.47 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: 4.23
• LOG S: -3.44
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5