1-cyclohexyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]piperidine-4-carboxamide

• ChemBase ID: 587268
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)C2CCN(CC2)C2CCCCC2)COC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C21H33N3O3/c1-15-11-19(27-23-15)12-17-13-26-14-20(17)22-21(25)16-7-9-24(10-8-16)18-5-3-2-4-6-18/h11,16-18,20H,2-10,12-14H2,1H3,(H,22,25)/t17-,20+/m1/s1
• InChIKey: WXOOUDYFBYTRGB-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]piperidine-4-carboxamide
• Synonyms: 1-cyclohexyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.237664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7703239
• LogD (pH = 7.4): -0.9439747
• Log P: 1.6982158
• Molar Refractivity: 104.8906 cm^3
• Polarizability: 40.63141 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -3.48
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5