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

• ChemBase编号: 430965
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: n1(c(nnc1C1CCN(CC(=O)N)CC1)CN1CCOCC1)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C15H26N6O2/c1-19-14(11-21-6-8-23-9-7-21)17-18-15(19)12-2-4-20(5-3-12)10-13(16)22/h12H,2-11H2,1H3,(H2,16,22)
• InChIKey: ATAWQEYZRGZLJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.701454
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3290412
• LogD (pH = 7.4): -1.9355619
• Log P: -1.8052058
• 摩尔折射率: 89.1437 cm^3
• 极化性: 33.578796 Å^3
• 极化表面积: 89.51 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: 1
• Log P: -1.14
• LOG S: -1.89
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 5