3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 390947
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(CC(=O)N2CCC(CC2)CCC(=O)NCc2cnccc2)c(onc1C)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C21H28N4O3/c1-15-19(16(2)28-24-15)12-21(27)25-10-7-17(8-11-25)5-6-20(26)23-14-18-4-3-9-22-13-18/h3-4,9,13,17H,5-8,10-12,14H2,1-2H3,(H,23,26)
• InChIKey: QILPOCVEDXBPHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.265339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50410867
• LogD (pH = 7.4): 0.5756811
• Log P: 0.57669544
• Molar Refractivity: 106.897 cm^3
• Polarizability: 40.4958 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: 1.41
• LOG S: -3.91
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7