2-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}-6-methoxyphenol

• ChemBase编号: 487888
• 分子式: C26H35FN2O3
• 平均质量: 442.5661032
• 单一同位素质量: 442.26317121
• SMILES: c1(c(c(OC)ccc1)O)CN(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: COc1cccc(c1O)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H35FN2O3/c1-31-25-10-4-7-22(26(25)30)18-29(19-23-8-5-15-32-23)16-20-11-13-28(14-12-20)17-21-6-2-3-9-24(21)27/h2-4,6-7,9-10,20,23,30H,5,8,11-19H2,1H3
• InChIKey: DIFFTCUKBQYSGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}-6-methoxyphenol
• IUPAC传统名: 2-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}-6-methoxyphenol
• 别名: 2-{[{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.625733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8535744
• LogD (pH = 7.4): 1.2057078
• Log P: 3.0307496
• 摩尔折射率: 126.3976 cm^3
• 极化性: 48.916996 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -2.9
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8