1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase ID: 656190
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: C(=O)(c1c2c(onc2C)nc(c1)C)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCCCC1CCc1cccs1)C
• InChI: InChI=1S/C20H23N3O2S/c1-13-12-17(18-14(2)22-25-19(18)21-13)20(24)23-10-4-3-6-15(23)8-9-16-7-5-11-26-16/h5,7,11-12,15H,3-4,6,8-10H2,1-2H3
• InChIKey: FVZOGQHBPIGUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC Traditional name: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-[2-(thiophen-2-yl)ethyl]piperidine
• Synonyms: 3,6-dimethyl-4-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)isoxazolo[5,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3479073
• LogD (pH = 7.4): 3.347909
• Log P: 3.347909
• Molar Refractivity: 102.5029 cm^3
• Polarizability: 39.056477 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.82
• LOG S: -4.3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4