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

• ChemBase编号: 709762
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: n1(c(nnc1C1CCN(CC(=O)NC(C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: CC(NC(=O)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C18H32N6O2/c1-14(2)19-17(25)13-23-6-4-15(5-7-23)18-21-20-16(22(18)3)12-24-8-10-26-11-9-24/h14-15H,4-13H2,1-3H3,(H,19,25)
• InChIKey: CIZVGLMWRBGJAR-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}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide
• 别名: N-isopropyl-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: 15.252914
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6106696
• LogD (pH = 7.4): -1.0332999
• Log P: -0.8081467
• 摩尔折射率: 103.2078 cm^3
• 极化性: 39.084118 Å^3
• 极化表面积: 75.52 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: 0.43
• LOG S: -2.23
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6