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

• ChemBase ID: 585907
• Molecular Formular: C28H30N6O3
• Molecular Mass: 498.5762
• Monoisotopic Mass: 498.23793885
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)c2ccc(n3ncc(c3)NC(=O)C3CCOCC3)cc2)CCC1
• Canonical SMILES: O=C(C1CCOCC1)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C28H30N6O3/c35-27(19-11-14-37-15-12-19)30-22-16-29-34(18-22)23-9-7-20(8-10-23)28(36)33-13-3-4-21(17-33)26-31-24-5-1-2-6-25(24)32-26/h1-2,5-10,16,18-19,21H,3-4,11-15,17H2,(H,30,35)(H,31,32)
• InChIKey: NBMRJQZRKCCXHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.409852
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.652118
• LogD (pH = 7.4): 2.8474374
• Log P: 2.8507054
• Molar Refractivity: 141.8986 cm^3
• Polarizability: 54.834965 Å^3
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.04
• LOG S: -7.5
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 5