N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(oxane-2-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 662220
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(C(=O)C3OCCCC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCCO1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H28N4O3/c30-24(18-12-14-29(15-13-18)25(31)22-7-3-4-16-32-22)26-19-10-8-17(9-11-19)23-27-20-5-1-2-6-21(20)28-23/h1-2,5-6,8-11,18,22H,3-4,7,12-16H2,(H,26,30)(H,27,28)
• InChIKey: SORKIRDHVRYYCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(oxane-2-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(oxane-2-carbonyl)piperidine-4-carboxamide
• Synonyms: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-(tetrahydro-2H-pyran-2-ylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.520004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9659934
• LogD (pH = 7.4): 3.1212492
• Log P: 3.1237056
• Molar Refractivity: 133.2713 cm^3
• Polarizability: 48.649364 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -5.5
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4