1-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase ID: 401960
• Molecular Formular: C21H22ClN5O3
• Molecular Mass: 427.88408
• Monoisotopic Mass: 427.14111727
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H22ClN5O3/c1-15-3-2-4-24-20(15)13-26-5-7-27(8-6-26)21(28)19-10-18(30-25-19)14-29-17-9-16(22)11-23-12-17/h2-4,9-12H,5-8,13-14H2,1H3
• InChIKey: WBANLORRPVGDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• Synonyms: 1-[(5-{[(5-chloro-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5250821
• LogD (pH = 7.4): 1.8377311
• Log P: 1.8436227
• Molar Refractivity: 112.6258 cm^3
• Polarizability: 42.779297 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.95
• LOG S: -2.88
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 6