4-[(1-{[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]morpholine

• ChemBase编号: 550943
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1nc(cn1CC1CCN(C(=O)c2[nH]ccc2)CC1)CN1CCOCC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCC(CC1)Cn1nnc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H26N6O2/c25-18(17-2-1-5-19-17)23-6-3-15(4-7-23)12-24-14-16(20-21-24)13-22-8-10-26-11-9-22/h1-2,5,14-15,19H,3-4,6-13H2
• InChIKey: KRGLUDSMIFBCRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]morpholine
• 别名: 4-[(1-{[1-(1H-pyrrol-2-ylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]morpholine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.760817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25757846
• LogD (pH = 7.4): 0.39096344
• Log P: 0.39295912
• 摩尔折射率: 110.2605 cm^3
• 极化性: 37.36765 Å^3
• 极化表面积: 79.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.55
• 极化表面积: 79.28 Å^2