1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 477645
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: n1c(onc1C)CN1CCC(C(=O)Nc2cc(c3ncsc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1onc(n1)C)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C19H21N5O2S/c1-13-21-18(26-23-13)10-24-7-5-14(6-8-24)19(25)22-16-4-2-3-15(9-16)17-11-27-12-20-17/h2-4,9,11-12,14H,5-8,10H2,1H3,(H,22,25)
• InChIKey: CRZOXBLZHQTZCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790926
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.174965
• LogD (pH = 7.4): 2.440702
• Log P: 2.550541
• Molar Refractivity: 105.8 cm^3
• Polarizability: 40.4056 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.29
• LOG S: -3.95
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5