N-methyl-3-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 452770
• Molecular Formular: C24H34N4O3
• Molecular Mass: 426.55176
• Monoisotopic Mass: 426.26309097
• SMILES: c1(C(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C)C
• InChI: InChI=1S/C24H34N4O3/c1-18(2)15-21-16-22(26-31-21)24(30)28-13-6-7-19(17-28)9-10-23(29)27(3)14-11-20-8-4-5-12-25-20/h4-5,8,12,16,18-19H,6-7,9-11,13-15,17H2,1-3H3
• InChIKey: DIYRDLPUSYTFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6812613
• LogD (pH = 7.4): 2.7246504
• Log P: 2.7252347
• Molar Refractivity: 120.5526 cm^3
• Polarizability: 45.886448 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 9

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.65
• LOG S: -5.19
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 8