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

• ChemBase编号: 466706
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)CCC(=O)N)CCC1)C
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H28N6O3/c1-21-15(12-22-7-9-26-10-8-22)19-20-17(21)13-3-2-6-23(11-13)16(25)5-4-14(18)24/h13H,2-12H2,1H3,(H2,18,24)
• InChIKey: FUAOCWRUHIPIQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.725498
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1419234
• LogD (pH = 7.4): -2.0764267
• Log P: -2.0755246
• 摩尔折射率: 98.0696 cm^3
• 极化性: 37.05726 Å^3
• 极化表面积: 106.58 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: 6
• 质子供体: 1
• Log P: -1.52
• LOG S: -1.87
• 极化表面积: 106.58 Å^2
• 可自由旋转的化学键: 6