4-(2H-1,3-benzodioxol-5-ylmethyl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)piperazine-1-carboxamide

• ChemBase编号: 544457
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(nnn(c1)CCC)NC(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N6O3/c1-2-5-24-12-17(20-21-24)19-18(25)23-8-6-22(7-9-23)11-14-3-4-15-16(10-14)27-13-26-15/h3-4,10,12H,2,5-9,11,13H2,1H3,(H,19,25)
• InChIKey: LOFKLOVDNCBOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-N-(1-propyl-1,2,3-triazol-4-yl)piperazine-1-carboxamide
• 别名: 4-(1,3-benzodioxol-5-ylmethyl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.866995
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3151581
• LogD (pH = 7.4): 2.0172358
• Log P: 2.040361
• 摩尔折射率: 112.6672 cm^3
• 极化性: 37.9962 Å^3
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.47
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 5