2-ethoxy-1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 842425
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)COCC)CC1)CN1CCCCC1)C
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C18H31N5O2/c1-3-25-14-17(24)23-11-7-15(8-12-23)18-20-19-16(21(18)2)13-22-9-5-4-6-10-22/h15H,3-14H2,1-2H3
• InChIKey: HHJNZDUJROIOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-ethoxy-1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(ethoxyacetyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• Acid pKa: 19.82413
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4094492
• LogD (pH = 7.4): -0.11661255
• Log P: 0.0022008547
• 摩尔折射率: 99.7776 cm^3
• 极化性: 37.630653 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.82
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6