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

• ChemBase ID: 500305
• Molecular Formular: C25H24N4O2
• Molecular Mass: 412.48366
• Monoisotopic Mass: 412.18992603
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccccn1)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C25H24N4O2/c30-24(18-12-15-29(16-13-18)17-21-5-3-4-14-26-21)27-20-10-8-19(9-11-20)25-28-22-6-1-2-7-23(22)31-25/h1-11,14,18H,12-13,15-17H2,(H,27,30)
• InChIKey: ODACFRGBABDHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.448189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6719385
• LogD (pH = 7.4): 3.3064094
• Log P: 3.6572444
• Molar Refractivity: 130.3475 cm^3
• Polarizability: 47.715916 Å^3
• Polar Surface Area: 71.26 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: 3.05
• LOG S: -5.28
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5