2-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]-6-methoxyphenol

• ChemBase编号: 490892
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: N1(Cc2c(F)cccc2)CC(NCc2c(c(OC)ccc2)O)CCC1
• Canonical SMILES: COc1cccc(c1O)CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN2O2/c1-25-19-10-4-7-15(20(19)24)12-22-17-8-5-11-23(14-17)13-16-6-2-3-9-18(16)21/h2-4,6-7,9-10,17,22,24H,5,8,11-14H2,1H3
• InChIKey: JNPWRXKHMZVBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]-6-methoxyphenol
• IUPAC传统名: 2-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]-6-methoxyphenol
• 别名: 2-({[1-(2-fluorobenzyl)-3-piperidinyl]amino}methyl)-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.573917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.024098855
• LogD (pH = 7.4): 1.3437055
• Log P: 2.392751
• 摩尔折射率: 97.8094 cm^3
• 极化性: 37.902893 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -2.21
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5