N-cyclopropyl-1-[2-(4-propanoylphenoxy)acetyl]piperazine-2-carboxamide

• ChemBase编号: 454723
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C19H25N3O4/c1-2-17(23)13-3-7-15(8-4-13)26-12-18(24)22-10-9-20-11-16(22)19(25)21-14-5-6-14/h3-4,7-8,14,16,20H,2,5-6,9-12H2,1H3,(H,21,25)
• InChIKey: AWXPSTFNXGYWER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(4-propanoylphenoxy)acetyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(4-propanoylphenoxy)acetyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(4-propionylphenoxy)acetyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.8929825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3442436
• LogD (pH = 7.4): 0.061823685
• Log P: 0.22845997
• 摩尔折射率: 95.7665 cm^3
• 极化性: 37.51113 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.24
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7