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

• ChemBase ID: 761439
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2CCN(CC3CC=CCC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)CC1CCC=CC1)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C26H29N3O2/c30-25(20-14-16-29(17-15-20)18-19-6-2-1-3-7-19)27-22-12-10-21(11-13-22)26-28-23-8-4-5-9-24(23)31-26/h1-2,4-5,8-13,19-20H,3,6-7,14-18H2,(H,27,30)
• InChIKey: KDNXWGVVRBQHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.448384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3542607
• LogD (pH = 7.4): 2.1961048
• Log P: 4.8213334
• Molar Refractivity: 135.2756 cm^3
• Polarizability: 49.119102 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.75
• LOG S: -6.08
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5