1-(2-{1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 791465
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: n1c(cc(o1)CN1C(CCN2C(=O)CCC2)CCCC1)C1CCCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C21H33N3O2/c25-21-10-6-13-23(21)14-11-18-9-4-5-12-24(18)16-19-15-20(22-26-19)17-7-2-1-3-8-17/h15,17-18H,1-14,16H2
• InChIKey: SIALMLAGMNORRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{1-[(3-cyclohexyl-5-isoxazolyl)methyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35322008
• LogD (pH = 7.4): 2.1235662
• Log P: 2.8866963
• Molar Refractivity: 103.5771 cm^3
• Polarizability: 39.9247 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.77
• LOG S: -4.19
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6