1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide

• ChemBase编号: 335954
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: N1(C(C(=O)Nc2cnc(cc2)C)CNCC1)C(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(cn1)NC(=O)C1CNCCN1C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N4O4/c1-13-2-4-15(10-22-13)23-20(26)16-11-21-6-7-24(16)19(25)9-14-3-5-17-18(8-14)28-12-27-17/h2-5,8,10,16,21H,6-7,9,11-12H2,1H3,(H,23,26)
• InChIKey: CUVSXCBACXAJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• IUPAC传统名: 1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• 别名: 1-(1,3-benzodioxol-5-ylacetyl)-N-(6-methyl-3-pyridinyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.283181
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3089657
• LogD (pH = 7.4): 0.2084972
• Log P: 0.37664798
• 摩尔折射率: 102.0453 cm^3
• 极化性: 39.378105 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.33
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 4