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

• ChemBase编号: 403132
• 分子式: C26H37FN4O
• 平均质量: 440.5965832
• 单一同位素质量: 440.29514004
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2c(cc(cc2)OC)F)Cc2ccncc2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN(Cc1ccncc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C26H37FN4O/c1-29-13-9-24(10-14-29)31-15-7-22(8-16-31)19-30(18-21-5-11-28-12-6-21)20-23-3-4-25(32-2)17-26(23)27/h3-6,11-12,17,22,24H,7-10,13-16,18-20H2,1-2H3
• InChIKey: KFURUWMVTFYZTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.4021826
• LogD (pH = 7.4): -0.5530592
• Log P: 2.920687
• 摩尔折射率: 129.4562 cm^3
• 极化性: 50.091812 Å^3
• 极化表面积: 31.84 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: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -1.44
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 7