N-cyclopropyl-1-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-2-carboxamide

• ChemBase ID: 765511
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C18H25N3O4/c1-24-15-6-3-12(9-16(15)25-2)10-17(22)21-8-7-19-11-14(21)18(23)20-13-4-5-13/h3,6,9,13-14,19H,4-5,7-8,10-11H2,1-2H3,(H,20,23)
• InChIKey: GERHOOIPSCYKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-1-[(3,4-dimethoxyphenyl)acetyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.778063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6004361
• LogD (pH = 7.4): -0.19430037
• Log P: -0.027629683
• Molar Refractivity: 92.423 cm^3
• Polarizability: 36.293743 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: 0.4
• LOG S: -2.08
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6