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

• ChemBase编号: 482060
• 分子式: C16H20FN5O2
• 平均质量: 333.3607032
• 单一同位素质量: 333.16010313
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C16H20FN5O2/c17-13-3-1-2-12(8-13)9-14-10-21(6-7-24-14)16(23)15-11-22(5-4-18)20-19-15/h1-3,8,11,14H,4-7,9-10,18H2
• InChIKey: VKGGLWWEWWTJKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• 别名: 2-(4-{[2-(3-fluorobenzyl)-4-morpholinyl]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): -2.0958042
• LogD (pH = 7.4): -1.2680594
• Log P: 0.90419185
• 摩尔折射率: 98.0967 cm^3
• 极化性: 32.74002 Å^3
• 极化表面积: 86.27 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: -1.11
• LOG S: -1.99
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 5