N-(dimethyl-1,2-oxazol-4-yl)-4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

• ChemBase ID: 751486
• Molecular Formular: C18H22N6O2S
• Molecular Mass: 386.47128
• Monoisotopic Mass: 386.15249497
• SMILES: c1(NC(=O)N2CCC(Cn3nnc(c3)c3cscc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)c1ccsc1)Nc1c(C)noc1C
• InChI: InChI=1S/C18H22N6O2S/c1-12-17(13(2)26-21-12)19-18(25)23-6-3-14(4-7-23)9-24-10-16(20-22-24)15-5-8-27-11-15/h5,8,10-11,14H,3-4,6-7,9H2,1-2H3,(H,19,25)
• InChIKey: RTDQALRCLRDLHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1,2-oxazol-4-yl)-4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• IUPAC Traditional name: N-(dimethyl-1,2-oxazol-4-yl)-4-{[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• Synonyms: N-(3,5-dimethyl-4-isoxazolyl)-4-{[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.71645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1512074
• LogD (pH = 7.4): 2.1510255
• Log P: 2.1512249
• Molar Refractivity: 116.0437 cm^3
• Polarizability: 39.437763 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -3.05
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 4