4-[2-(morpholin-4-yl)ethyl]-N-(1-propyl-1H-1,2,3-triazol-4-yl)piperazine-1-carboxamide

• ChemBase编号: 367756
• 分子式: C16H29N7O2
• 平均质量: 351.44716
• 单一同位素质量: 351.2382732
• SMILES: c1(nnn(c1)CCC)NC(=O)N1CCN(CC1)CCN1CCOCC1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C16H29N7O2/c1-2-3-23-14-15(18-19-23)17-16(24)22-8-6-20(7-9-22)4-5-21-10-12-25-13-11-21/h14H,2-13H2,1H3,(H,17,24)
• InChIKey: IKVPJYFIVIRNKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(morpholin-4-yl)ethyl]-N-(1-propyl-1H-1,2,3-triazol-4-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-[2-(morpholin-4-yl)ethyl]-N-(1-propyl-1,2,3-triazol-4-yl)piperazine-1-carboxamide
• 别名: 4-(2-morpholin-4-ylethyl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.867149
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4358096
• LogD (pH = 7.4): 0.17651795
• Log P: 0.49279854
• 摩尔折射率: 109.3813 cm^3
• 极化性: 36.63182 Å^3
• 极化表面积: 78.76 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.23
• 极化表面积: 78.76 Å^2