N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)oxolane-2-carboxamide

• ChemBase ID: 777736
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)C2OCCC2)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)C1CCCO1
• InChI: InChI=1S/C22H28N4O3/c1-28-19-8-3-2-7-18(19)25-11-13-26(14-12-25)21-17(6-4-10-23-21)16-24-22(27)20-9-5-15-29-20/h2-4,6-8,10,20H,5,9,11-16H2,1H3,(H,24,27)
• InChIKey: SNCXADXGOIDSHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)oxolane-2-carboxamide
• IUPAC Traditional name: N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)oxolane-2-carboxamide
• Synonyms: N-({2-[4-(2-methoxyphenyl)-1-piperazinyl]-3-pyridinyl}methyl)tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.673997
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7469665
• LogD (pH = 7.4): 2.4038694
• Log P: 2.4268906
• Molar Refractivity: 113.3119 cm^3
• Polarizability: 42.683987 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -4.41
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 5