N-cyclopropyl-1-[2-(3-methoxyphenoxy)acetyl]piperazine-2-carboxamide

• ChemBase编号: 784381
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C17H23N3O4/c1-23-13-3-2-4-14(9-13)24-11-16(21)20-8-7-18-10-15(20)17(22)19-12-5-6-12/h2-4,9,12,15,18H,5-8,10-11H2,1H3,(H,19,22)
• InChIKey: LLQDGVWKIMGSSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(3-methoxyphenoxy)acetyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(3-methoxyphenoxy)acetyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(3-methoxyphenoxy)acetyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.81202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7600982
• LogD (pH = 7.4): -0.35403094
• Log P: -0.18739466
• 摩尔折射率: 87.2 cm^3
• 极化性: 34.46106 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.07
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6