2-{4-[4-(pyridin-4-yloxy)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase编号: 397866
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(nnn(c1)CCN)C(=O)N1CCC(CC1)Oc1ccncc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCC(CC1)Oc1ccncc1
• InChI: InChI=1S/C15H20N6O2/c16-5-10-21-11-14(18-19-21)15(22)20-8-3-13(4-9-20)23-12-1-6-17-7-2-12/h1-2,6-7,11,13H,3-5,8-10,16H2
• InChIKey: CEQVZEAELXXNFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(pyridin-4-yloxy)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[4-(pyridin-4-yloxy)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• 别名: 2-(4-{[4-(pyridin-4-yloxy)piperidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

理论计算性质

JChem

• 摩尔折射率: 95.5953 cm^3
• 极化性: 32.13023 Å^3
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.3785834
• LogD (pH = 7.4): -2.8734972
• Log P: -0.6583722

Provided by Chembridge

• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: -1.69
• LOG S: -1.37