4-(1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidin-4-yl)pyridine

• ChemBase ID: 562302
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C25H27N3O3/c29-25(28-13-9-20(10-14-28)19-7-11-26-12-8-19)24-16-23(31-27-24)17-30-22-6-5-18-3-1-2-4-21(18)15-22/h5-8,11-12,15-16,20H,1-4,9-10,13-14,17H2
• InChIKey: IBBUHAYQKNXTQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidin-4-yl)pyridine
• IUPAC Traditional name: 4-(1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidin-4-yl)pyridine
• Synonyms: 4-[1-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8990664
• LogD (pH = 7.4): 4.012492
• Log P: 4.014208
• Molar Refractivity: 119.064 cm^3
• Polarizability: 44.91899 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.47
• LOG S: -6.01
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5