{2-ethoxy-5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]phenyl}methanol

• ChemBase编号: 659567
• 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(NCc2cc(c(cc2)OCC)CO)CCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C22H29FN2O2/c1-2-27-22-10-9-17(12-19(22)16-26)13-24-20-7-5-11-25(15-20)14-18-6-3-4-8-21(18)23/h3-4,6,8-10,12,20,24,26H,2,5,7,11,13-16H2,1H3
• InChIKey: QXLGDIDSBCPNHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-ethoxy-5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]phenyl}methanol
• IUPAC传统名: {2-ethoxy-5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]phenyl}methanol
• 别名: [2-ethoxy-5-({[1-(2-fluorobenzyl)-3-piperidinyl]amino}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.673777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15542726
• LogD (pH = 7.4): 1.321005
• Log P: 3.3147657
• 摩尔折射率: 107.393 cm^3
• 极化性: 41.594036 Å^3
• 极化表面积: 44.73 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: 2
• Log P: 3.75
• LOG S: -3.1
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6