2-{4-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]phenoxy}ethan-1-ol

• ChemBase编号: 630966
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: N1(Cc2c(F)cccc2)CC(NCc2ccc(cc2)OCCO)CCC1
• Canonical SMILES: OCCOc1ccc(cc1)CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN2O2/c22-21-6-2-1-4-18(21)15-24-11-3-5-19(16-24)23-14-17-7-9-20(10-8-17)26-13-12-25/h1-2,4,6-10,19,23,25H,3,5,11-16H2
• InChIKey: BJURPXBPEOSYIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{4-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]phenoxy}ethanol
• 别名: 2-[4-({[1-(2-fluorobenzyl)-3-piperidinyl]amino}methyl)phenoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.102174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45165747
• LogD (pH = 7.4): 0.98813117
• Log P: 3.0352054
• 摩尔折射率: 102.1208 cm^3
• 极化性: 39.758213 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: 3.39
• LOG S: -2.55
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8