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

• ChemBase编号: 833916
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1(c(nnc1C1CCN(C(=O)C)CC1)CN1CCOCC1)C
• Canonical SMILES: CC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C15H25N5O2/c1-12(21)20-5-3-13(4-6-20)15-17-16-14(18(15)2)11-19-7-9-22-10-8-19/h13H,3-11H2,1-2H3
• InChIKey: ZQNOCMOQIHCJMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3159208
• LogD (pH = 7.4): -1.2502569
• Log P: -1.2493521
• 摩尔折射率: 85.5081 cm^3
• 极化性: 32.124077 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.39
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3