2-{2-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]phenoxy}ethan-1-ol

• ChemBase编号: 524964
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: N1(Cc2c(F)cccc2)CC(N(Cc2c(OCCO)cccc2)C)CCC1
• Canonical SMILES: OCCOc1ccccc1CN(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H29FN2O2/c1-24(15-19-8-3-5-11-22(19)27-14-13-26)20-9-6-12-25(17-20)16-18-7-2-4-10-21(18)23/h2-5,7-8,10-11,20,26H,6,9,12-17H2,1H3
• InChIKey: PIKXYCRPAADSMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{2-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]phenoxy}ethanol
• 别名: 2-(2-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28107816
• LogD (pH = 7.4): 2.0310779
• Log P: 3.4182534
• 摩尔折射率: 107.4155 cm^3
• 极化性: 41.600494 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -2.04
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8