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

• ChemBase编号: 624959
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: n1(c(nnc1C1CCN(C(=O)COC)CC1)CN1CCOCC1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C16H27N5O3/c1-19-14(11-20-7-9-24-10-8-20)17-18-16(19)13-3-5-21(6-4-13)15(22)12-23-2/h13H,3-12H2,1-2H3
• InChIKey: QROZYHPMISZDOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.836794
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4900423
• LogD (pH = 7.4): -1.4243785
• Log P: -1.4234737
• 摩尔折射率: 91.9615 cm^3
• 极化性: 34.681786 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.58
• LOG S: -2.48
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5