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

• ChemBase ID: 598339
• Molecular Formular: C19H23ClN4O3S
• Molecular Mass: 422.92892
• Monoisotopic Mass: 422.1179393
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H23ClN4O3S/c20-14-9-16(12-21-11-14)26-13-17-10-18(22-27-17)19(25)24-3-1-15(2-4-24)23-5-7-28-8-6-23/h9-12,15H,1-8,13H2
• InChIKey: YQHJUTSCAJDBEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5670567
• LogD (pH = 7.4): 0.19030501
• Log P: 1.2827741
• Molar Refractivity: 110.4122 cm^3
• Polarizability: 42.035538 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.23
• LOG S: -2.97
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5