N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(cyclohex-1-ene-1-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 562374
• Molecular Formular: C26H27N3O3
• Molecular Mass: 429.51088
• Monoisotopic Mass: 429.20524174
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2CCN(C(=O)C3=CCCCC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1=CCCCC1)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C26H27N3O3/c30-24(18-14-16-29(17-15-18)26(31)20-6-2-1-3-7-20)27-21-12-10-19(11-13-21)25-28-22-8-4-5-9-23(22)32-25/h4-6,8-13,18H,1-3,7,14-17H2,(H,27,30)
• InChIKey: ZRTOBAWHDQJJSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(cyclohex-1-ene-1-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(cyclohex-1-ene-1-carbonyl)piperidine-4-carboxamide
• Synonyms: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1-cyclohexen-1-ylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.448169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.259752
• LogD (pH = 7.4): 4.2597556
• Log P: 4.259756
• Molar Refractivity: 134.7633 cm^3
• Polarizability: 48.75983 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.2
• LOG S: -7.12
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4