1-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-N-cyclopropylpiperazine-2-carboxamide

• ChemBase编号: 590058
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)COc1ccc2c(c1)OCO2)NC1CC1
• InChI: InChI=1S/C17H21N3O5/c21-16(9-23-12-3-4-14-15(7-12)25-10-24-14)20-6-5-18-8-13(20)17(22)19-11-1-2-11/h3-4,7,11,13,18H,1-2,5-6,8-10H2,(H,19,22)
• InChIKey: GGFLXLXDBWIVQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-N-cyclopropylpiperazine-2-carboxamide
• IUPAC传统名: 1-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-N-cyclopropylpiperazine-2-carboxamide
• 别名: 1-[(1,3-benzodioxol-5-yloxy)acetyl]-N-cyclopropyl-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.668846
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9791934
• LogD (pH = 7.4): -0.5731262
• Log P: -0.40648994
• 摩尔折射率: 86.5037 cm^3
• 极化性: 34.456142 Å^3
• 极化表面积: 89.13 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: 2
• Log P: 0.22
• LOG S: -3.23
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5