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

• ChemBase ID: 577238
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C2CCOCC2)cccn1
• Canonical SMILES: O=C(C1CCOCC1)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H30N4O2/c1-18-5-2-3-7-21(18)26-11-13-27(14-12-26)22-20(6-4-10-24-22)17-25-23(28)19-8-15-29-16-9-19/h2-7,10,19H,8-9,11-17H2,1H3,(H,25,28)
• InChIKey: YBTUOQHYJSTPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)oxane-4-carboxamide
• IUPAC Traditional name: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)oxane-4-carboxamide
• Synonyms: N-({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.322218
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3925917
• LogD (pH = 7.4): 3.0522923
• Log P: 3.0753567
• Molar Refractivity: 116.9009 cm^3
• Polarizability: 43.76432 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -4.87
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5