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

• ChemBase ID: 439939
• Molecular Formular: C20H23N3OS
• Molecular Mass: 353.48112
• Monoisotopic Mass: 353.15618337
• SMILES: n1c(cc(o1)CN1C(CCc2sccc2)CCCC1)c1ncccc1
• Canonical SMILES: C1CCN(C(C1)CCc1cccs1)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H23N3OS/c1-3-11-21-19(8-1)20-14-17(24-22-20)15-23-12-4-2-6-16(23)9-10-18-7-5-13-25-18/h1,3,5,7-8,11,13-14,16H,2,4,6,9-10,12,15H2
• InChIKey: JANCJAJJZWEDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5553643
• LogD (pH = 7.4): 3.2075412
• Log P: 4.6811604
• Molar Refractivity: 100.9802 cm^3
• Polarizability: 40.073524 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: 3.06
• LOG S: -3.38
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 6