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

• ChemBase编号: 493365
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2oc(cc2)COC)Cc2ccncc2)CC1
• Canonical SMILES: COCc1ccc(o1)CN(Cc1ccncc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C25H38N4O2/c1-27-13-9-23(10-14-27)29-15-7-22(8-16-29)18-28(17-21-5-11-26-12-6-21)19-24-3-4-25(31-24)20-30-2/h3-6,11-12,22-23H,7-10,13-20H2,1-2H3
• InChIKey: WLRNHCRSLBXLHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.8946114
• LogD (pH = 7.4): -1.9896523
• Log P: 1.7916808
• 摩尔折射率: 126.6121 cm^3
• 极化性: 49.16353 Å^3
• 极化表面积: 44.98 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: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -0.88
• 极化表面积: 44.98 Å^2
• 可自由旋转的化学键: 8