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

• ChemBase编号: 548723
• 分子式: C25H35FN4
• 平均质量: 410.5706032
• 单一同位素质量: 410.28457536
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2c(F)cccc2)Cc2ccncc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C25H35FN4/c1-28-14-10-24(11-15-28)30-16-8-22(9-17-30)19-29(18-21-6-12-27-13-7-21)20-23-4-2-3-5-25(23)26/h2-7,12-13,22,24H,8-11,14-20H2,1H3
• InChIKey: DDLZVMGIRGTZHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.3516035
• LogD (pH = 7.4): -0.4770702
• Log P: 3.0783582
• 摩尔折射率: 122.993 cm^3
• 极化性: 47.58601 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: 3.04
• LOG S: -1.61
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7