benzyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 598807
• 分子式: C25H36N4
• 平均质量: 392.58014
• 单一同位素质量: 392.29399717
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2ccncc2)Cc2ccccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C25H36N4/c1-27-15-11-25(12-16-27)29-17-9-24(10-18-29)21-28(19-22-5-3-2-4-6-22)20-23-7-13-26-14-8-23/h2-8,13-14,24-25H,9-12,15-21H2,1H3
• InChIKey: GKKLMDRZWSRCCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.2749214
• LogD (pH = 7.4): -1.4919777
• Log P: 2.9356563
• 摩尔折射率: 122.7766 cm^3
• 极化性: 47.99877 Å^3
• 极化表面积: 22.61 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: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -1.5
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7