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

• ChemBase编号: 644574
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(CCCC(=O)N)CCC1)C
• Canonical SMILES: NC(=O)CCCN1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H30N6O2/c1-21-16(13-23-8-10-25-11-9-23)19-20-17(21)14-4-2-6-22(12-14)7-3-5-15(18)24/h14H,2-13H2,1H3,(H2,18,24)
• InChIKey: ATXMNNBPGRJCGW-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}butanamide
• IUPAC传统名: 4-{3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}butanamide
• 别名: 4-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butanamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: -0.84
• LOG S: -2.35
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6

JChem

• LogD (pH = 5.5): -4.3061037
• LogD (pH = 7.4): -2.5770068
• Log P: -1.1236243
• 摩尔折射率: 98.4441 cm^3
• 极化性: 37.24771 Å^3
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.968473
• 质子受体: 6
• 质子供体: 1