1-[4-(3-fluorophenyl)phenyl]-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine

• ChemBase编号: 511143
• 分子式: C22H26FN5
• 平均质量: 379.4737432
• 单一同位素质量: 379.21722408
• SMILES: c1(n(cnn1)C)C(NC1CCN(c2ccc(c3cc(F)ccc3)cc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)N1CCC(CC1)NC(c1nncn1C)C
• InChI: InChI=1S/C22H26FN5/c1-16(22-26-24-15-27(22)2)25-20-10-12-28(13-11-20)21-8-6-17(7-9-21)18-4-3-5-19(23)14-18/h3-9,14-16,20,25H,10-13H2,1-2H3
• InChIKey: SLIUAUCVJKIYAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-fluorophenyl)phenyl]-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(3-fluorophenyl)phenyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• 别名: 1-(3'-fluoro-4-biphenylyl)-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72370034
• LogD (pH = 7.4): 2.4492679
• Log P: 3.0261333
• 摩尔折射率: 112.4968 cm^3
• 极化性: 43.04166 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.25
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5