2-(4-{4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase编号: 769901
• 分子式: C16H20F2N6O
• 平均质量: 350.3664064
• 单一同位素质量: 350.16666573
• SMILES: c1(nnn(c1)CCN)C(=O)N1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCN(CC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C16H20F2N6O/c17-13-7-12(8-14(18)9-13)10-22-3-5-23(6-4-22)16(25)15-11-24(2-1-19)21-20-15/h7-9,11H,1-6,10,19H2
• InChIKey: NBCGAWZTIADARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• 别名: 2-(4-{[4-(3,5-difluorobenzyl)piperazin-1-yl]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): -2.472389
• LogD (pH = 7.4): -1.4121058
• Log P: 0.76408553
• 摩尔折射率: 100.8635 cm^3
• 极化性: 33.283882 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: -1.15
• LOG S: -2.08
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5