4-(4-methyl-1H-pyrazol-3-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 570956
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: C(=O)(N1CCC(c2n[nH]cc2C)CC1)Nc1cc(c2ocnc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]cc1C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C19H21N5O2/c1-13-10-21-23-18(13)14-5-7-24(8-6-14)19(25)22-16-4-2-3-15(9-16)17-11-20-12-26-17/h2-4,9-12,14H,5-8H2,1H3,(H,21,23)(H,22,25)
• InChIKey: CHUSQMGBGBUFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1H-pyrazol-3-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 4-(4-methyl-1H-pyrazol-3-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide
• Synonyms: 4-(4-methyl-1H-pyrazol-3-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.164952
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0524693
• LogD (pH = 7.4): 2.0525565
• Log P: 2.0525584
• Molar Refractivity: 100.2305 cm^3
• Polarizability: 38.077892 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -3.19
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 3