2-(4-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase编号: 576173
• 分子式: C16H21FN6O
• 平均质量: 332.3759432
• 单一同位素质量: 332.17608754
• SMILES: c1(nnn(c1)CCN)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C16H21FN6O/c17-14-3-1-2-13(10-14)11-21-6-8-22(9-7-21)16(24)15-12-23(5-4-18)20-19-15/h1-3,10,12H,4-9,11,18H2
• InChIKey: YVTLEBZKGZTFKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• 别名: 2-(4-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9917898
• LogD (pH = 7.4): -1.5675297
• Log P: 0.6213836
• 摩尔折射率: 100.6471 cm^3
• 极化性: 33.53495 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: -1.24
• LOG S: -1.88
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5