2-[({5-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethan-1-ol

• ChemBase编号: 698244
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: n1(c(nnc1C1CCN(C(=O)c2oc(cc2)OC)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccc(o1)OC)C
• InChI: InChI=1S/C18H27N5O4/c1-21(10-11-24)12-15-19-20-17(22(15)2)13-6-8-23(9-7-13)18(25)14-4-5-16(26-3)27-14/h4-5,13,24H,6-12H2,1-3H3
• InChIKey: DNMZNIDTPUFILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[({5-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[({5-[1-(5-methoxy-2-furoyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7494311
• LogD (pH = 7.4): -0.9090905
• Log P: -0.87491286
• 摩尔折射率: 101.5038 cm^3
• 极化性: 37.922867 Å^3
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.75
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 7