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

• ChemBase编号: 837810
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2oc(cc2)CO)Cc2ccncc2)CC1
• Canonical SMILES: OCc1ccc(o1)CN(Cc1ccncc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C24H36N4O2/c1-26-12-8-22(9-13-26)28-14-6-21(7-15-28)17-27(16-20-4-10-25-11-5-20)18-23-2-3-24(19-29)30-23/h2-5,10-11,21-22,29H,6-9,12-19H2,1H3
• InChIKey: UPQMAIHPSKFVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]furan-2-yl}methanol
• IUPAC传统名: {5-[({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]furan-2-yl}methanol
• 别名: (5-{[[(1'-methyl-1,4'-bipiperidin-4-yl)methyl](4-pyridinylmethyl)amino]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.538115
• LogD (pH = 7.4): -2.6331434
• Log P: 1.1485543
• 摩尔折射率: 121.8609 cm^3
• 极化性: 47.246372 Å^3
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.33
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 8