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

• ChemBase ID: 794488
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C2OCCCC2)cccn1
• Canonical SMILES: O=C(C1CCCCO1)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H30N4O2/c1-18-7-2-3-9-20(18)26-12-14-27(15-13-26)22-19(8-6-11-24-22)17-25-23(28)21-10-4-5-16-29-21/h2-3,6-9,11,21H,4-5,10,12-17H2,1H3,(H,25,28)
• InChIKey: ZKYPCOMDGYSFOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 3.5425518
• Molar Refractivity: 116.4909 cm^3
• Polarizability: 43.76432 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.884785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8597927
• LogD (pH = 7.4): 3.5194879

供应商提供(Chembridge)

• Log P: 2.92
• LOG S: -4.9
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1