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

• ChemBase编号: 590852
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2c(O)cccc2)Cc2ccncc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1ccccc1O)Cc1ccncc1
• InChI: InChI=1S/C25H36N4O/c1-27-14-10-24(11-15-27)29-16-8-22(9-17-29)19-28(18-21-6-12-26-13-7-21)20-23-4-2-3-5-25(23)30/h2-7,12-13,22,24,30H,8-11,14-20H2,1H3
• InChIKey: LCBPKZMRZLHAPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.292273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.678675
• LogD (pH = 7.4): -1.7408155
• Log P: 1.180946
• 摩尔折射率: 124.7575 cm^3
• 极化性: 48.563507 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -1.66
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 7