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

• ChemBase编号: 574016
• 分子式: C21H26FNO
• 平均质量: 327.4356432
• 单一同位素质量: 327.19984268
• SMILES: N1(CC(Cc2ccc(F)cc2)(CO)CCC1)Cc1ccc(cc1)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26FNO/c1-17-3-5-19(6-4-17)14-23-12-2-11-21(15-23,16-24)13-18-7-9-20(22)10-8-18/h3-10,24H,2,11-16H2,1H3
• InChIKey: XQTYSIPQLKEUKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2446835
• LogD (pH = 7.4): 2.822514
• Log P: 4.461707
• 摩尔折射率: 97.3407 cm^3
• 极化性: 37.41181 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: 4.28
• LOG S: -3.74
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5