1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[3-(4-fluorophenyl)propyl]piperidin-4-amine

• ChemBase编号: 479687
• 分子式: C21H29FN4
• 平均质量: 356.4801632
• 单一同位素质量: 356.23762517
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(CC1)NCCCc1ccc(F)cc1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NCCCc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN4/c1-3-19-15-21(25-16(2)24-19)26-13-10-20(11-14-26)23-12-4-5-17-6-8-18(22)9-7-17/h6-9,15,20,23H,3-5,10-14H2,1-2H3
• InChIKey: VUYSQZKYDPBJLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[3-(4-fluorophenyl)propyl]piperidin-4-amine
• IUPAC传统名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[3-(4-fluorophenyl)propyl]piperidin-4-amine
• 别名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[3-(4-fluorophenyl)propyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24656887
• LogD (pH = 7.4): 1.5529724
• Log P: 4.4267573
• 摩尔折射率: 105.6486 cm^3
• 极化性: 39.739918 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.57
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7