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

• ChemBase编号: 601548
• 分子式: C26H35FN2O3
• 平均质量: 442.5661032
• 单一同位素质量: 442.26317121
• SMILES: c1(CN(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)O
• InChI: InChI=1S/C26H35FN2O3/c1-31-23-8-9-26(30)22(15-23)18-29(19-24-6-4-14-32-24)16-20-10-12-28(13-11-20)17-21-5-2-3-7-25(21)27/h2-3,5,7-9,15,20,24,30H,4,6,10-14,16-19H2,1H3
• InChIKey: MYNNLMDZGKJDLU-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}-4-methoxyphenol
• IUPAC传统名: 2-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}-4-methoxyphenol
• 别名: 2-{[{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]methyl}-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.833558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8858205
• LogD (pH = 7.4): 1.0936689
• Log P: 3.0947022
• 摩尔折射率: 126.3976 cm^3
• 极化性: 48.914574 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: 4.65
• LOG S: -3.19
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8