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

• ChemBase编号: 409028
• 分子式: C21H26FNO2
• 平均质量: 343.4350432
• 单一同位素质量: 343.1947573
• SMILES: N1(CC(Cc2ccc(F)cc2)(CO)CCC1)Cc1ccc(cc1)OC
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26FNO2/c1-25-20-9-5-18(6-10-20)14-23-12-2-11-21(15-23,16-24)13-17-3-7-19(22)8-4-17/h3-10,24H,2,11-16H2,1H3
• InChIKey: WNIGYJOTATUTJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78072006
• LogD (pH = 7.4): 2.492373
• Log P: 3.7906146
• 摩尔折射率: 98.7627 cm^3
• 极化性: 38.15744 Å^3
• 极化表面积: 32.7 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: 1
• Log P: 3.7
• LOG S: -3.05
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5