1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 551761
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C(=O)N2CCC(C(=O)NCc3ncccc3)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC(CC1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)11-17-12-18(27-23-17)20(26)24-9-6-15(7-10-24)19(25)22-13-16-5-3-4-8-21-16/h3-5,8,12,14-15H,6-7,9-11,13H2,1-2H3,(H,22,25)
• InChIKey: RPTMWUOCPFKFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-[(3-isobutyl-5-isoxazolyl)carbonyl]-N-(2-pyridinylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.179412
• LogD (pH = 7.4): 1.1971637
• Log P: 1.1973952
• Molar Refractivity: 101.6516 cm^3
• Polarizability: 38.53696 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.51
• LOG S: -1.48
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6