2-[2-(1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]pyridine

• ChemBase ID: 405910
• Molecular Formular: C23H26ClN3O
• Molecular Mass: 395.92504
• Monoisotopic Mass: 395.17644015
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1C(CCc2ncccc2)CCCC1
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(n1)CN1CCCCC1CCc1ccccn1)C
• InChI: InChI=1S/C23H26ClN3O/c1-17-22(26-23(28-17)18-8-10-19(24)11-9-18)16-27-15-5-3-7-21(27)13-12-20-6-2-4-14-25-20/h2,4,6,8-11,14,21H,3,5,7,12-13,15-16H2,1H3
• InChIKey: WLCDGMBPWBWDOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]pyridine
• IUPAC Traditional name: 2-[2-(1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]pyridine
• Synonyms: 2-[2-(1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)ethyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8987695
• LogD (pH = 7.4): 3.6823344
• Log P: 4.790462
• Molar Refractivity: 123.0441 cm^3
• Polarizability: 44.36497 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.86
• LOG S: -5.21
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 6