3-{1-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}pyridine

• ChemBase ID: 355247
• Molecular Formular: C22H22ClN3O4
• Molecular Mass: 427.88078
• Monoisotopic Mass: 427.12988388
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)noc(c1)COc1c(cc(cc1)Cl)OC
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H22ClN3O4/c1-28-21-11-16(23)7-8-20(21)29-14-17-12-18(25-30-17)22(27)26-10-3-2-6-19(26)15-5-4-9-24-13-15/h4-5,7-9,11-13,19H,2-3,6,10,14H2,1H3
• InChIKey: YYTVFYPLLONJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}pyridine
• Synonyms: 3-[1-({5-[(4-chloro-2-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-2-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3031583
• LogD (pH = 7.4): 3.3707914
• Log P: 3.3717442
• Molar Refractivity: 112.489 cm^3
• Polarizability: 42.875122 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.19
• LOG S: -4.75
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5