ethyl 5-[({1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}formamido)methyl]furan-2-carboxylate

• ChemBase编号: 788282
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)c1nnn(c1)CCN1CCCCC1
• InChI: InChI=1S/C18H25N5O4/c1-2-26-18(25)16-7-6-14(27-16)12-19-17(24)15-13-23(21-20-15)11-10-22-8-4-3-5-9-22/h6-7,13H,2-5,8-12H2,1H3,(H,19,24)
• InChIKey: XCXFKCUHWORADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[({1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}formamido)methyl]furan-2-carboxylate
• IUPAC传统名: ethyl 5-[({1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazol-4-yl}formamido)methyl]furan-2-carboxylate
• 别名: ethyl 5-{[({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)amino]methyl}-2-furoate

理论计算性质

JChem

• Acid pKa: 11.452768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5293038
• LogD (pH = 7.4): 0.20490554
• Log P: 1.4144132
• 摩尔折射率: 110.7375 cm^3
• 极化性: 37.376698 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.04
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7