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

• ChemBase ID: 784381
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[2-(3-methoxyphenoxy)acetyl]piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[2-(3-methoxyphenoxy)acetyl]piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-1-[(3-methoxyphenoxy)acetyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.81202
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7600982
• LogD (pH = 7.4): -0.35403094
• Log P: -0.18739466
• Molar Refractivity: 87.2 cm^3
• Polarizability: 34.46106 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -3.07
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6