3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 698550
• Molecular Formular: C24H33N5O3
• Molecular Mass: 439.55052
• Monoisotopic Mass: 439.25833994
• SMILES: c1(CC(=O)N2CC(CCC(=O)N3CCN(c4ncccc4)CC3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C24H33N5O3/c1-18-21(19(2)32-26-18)16-24(31)29-11-5-6-20(17-29)8-9-23(30)28-14-12-27(13-15-28)22-7-3-4-10-25-22/h3-4,7,10,20H,5-6,8-9,11-17H2,1-2H3
• InChIKey: LAXUMXRDHMQRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 1-(3-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinyl}propanoyl)-4-(2-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6194633
• LogD (pH = 7.4): 1.4446126
• Log P: 1.4865495
• Molar Refractivity: 123.9662 cm^3
• Polarizability: 46.43854 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.14
• LOG S: -4.37
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 6