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

• ChemBase编号: 344302
• 分子式: C21H26FNO2
• 平均质量: 343.4350432
• 单一同位素质量: 343.1947573
• SMILES: N1(CC(Cc2c(F)cccc2)(CO)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccc(c1)OC)Cc1ccccc1F
• InChI: InChI=1S/C21H26FNO2/c1-25-19-8-4-6-17(12-19)14-23-11-5-10-21(15-23,16-24)13-18-7-2-3-9-20(18)22/h2-4,6-9,12,24H,5,10-11,13-16H2,1H3
• InChIKey: RKPVWRWNCUMNKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1165771
• LogD (pH = 7.4): 2.890232
• Log P: 3.7906146
• 摩尔折射率: 98.7627 cm^3
• 极化性: 38.159237 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: -2.54
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5