N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide

• ChemBase ID: 595328
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1ccc2c(c1)OCCO2)NC1CC1
• InChI: InChI=1S/C17H23N3O3/c21-17(19-13-2-3-13)14-11-20(6-5-18-14)10-12-1-4-15-16(9-12)23-8-7-22-15/h1,4,9,13-14,18H,2-3,5-8,10-11H2,(H,19,21)
• InChIKey: DRHMFNYECREKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.878362
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9998293
• LogD (pH = 7.4): -0.25090754
• Log P: 0.46408433
• Molar Refractivity: 86.0735 cm^3
• Polarizability: 34.018208 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.39
• LOG S: -1.85
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 4