(5-{[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amino]methyl}furan-2-yl)methanol

• ChemBase编号: 641090
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: c1(oc(cc1)CO)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(Cc1ccc(o1)CO)CC(C)C
• InChI: InChI=1S/C24H36N2O3/c1-19(2)14-26(17-22-8-9-23(18-27)29-22)15-20-10-12-25(13-11-20)16-21-6-4-5-7-24(21)28-3/h4-9,19-20,27H,10-18H2,1-3H3
• InChIKey: HECRMAALBZFWDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amino]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amino]methyl}furan-2-yl)methanol
• 别名: {5-[(isobutyl{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}amino)methyl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.726084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7255077
• LogD (pH = 7.4): 0.027264707
• Log P: 3.4260526
• 摩尔折射率: 118.7741 cm^3
• 极化性: 46.183765 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -2.87
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 8