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

• ChemBase ID: 495162
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C17H23N3O3/c1-23-15-5-3-2-4-12(15)10-16(21)20-9-8-18-11-14(20)17(22)19-13-6-7-13/h2-5,13-14,18H,6-11H2,1H3,(H,19,22)
• InChIKey: DUECCRNXJPCLOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.182223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4427649
• LogD (pH = 7.4): -0.036629092
• Log P: 0.13004158
• Molar Refractivity: 85.9598 cm^3
• Polarizability: 33.757812 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -2.01
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5