(5-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}furan-2-yl)methanol

• ChemBase编号: 329823
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: c1(oc(cc1)CO)CN(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: OCc1ccc(o1)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H36N2O3/c1-20-5-2-3-6-22(20)16-26-12-10-21(11-13-26)15-27(17-23-7-4-14-29-23)18-24-8-9-25(19-28)30-24/h2-3,5-6,8-9,21,23,28H,4,7,10-19H2,1H3
• InChIKey: RGIQHRNOPIOYFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}furan-2-yl)methanol
• 别名: (5-{[{[1-(2-methylbenzyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9607918
• LogD (pH = 7.4): 0.05653463
• Log P: 3.271431
• 摩尔折射率: 121.8626 cm^3
• 极化性: 47.234158 Å^3
• 极化表面积: 49.08 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: 3.71
• LOG S: -2.46
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 9