3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 474323
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2cnccc2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)CCC(=O)NCc1cccnc1)C
• InChI: InChI=1S/C21H28N4O3/c1-3-18-20(15(2)28-24-18)21(27)25-11-8-16(9-12-25)6-7-19(26)23-14-17-5-4-10-22-13-17/h4-5,10,13,16H,3,6-9,11-12,14H2,1-2H3,(H,23,26)
• InChIKey: PHKCYFHEDPEDKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-{1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.810819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2245197
• LogD (pH = 7.4): 1.2960521
• Log P: 1.297066
• Molar Refractivity: 107.4725 cm^3
• Polarizability: 40.29265 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -4.36
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6