N-(1-{1-[2-(1H-1,3-benzodiazol-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase ID: 369895
• Molecular Formular: C22H26N6O3
• Molecular Mass: 422.48024
• Monoisotopic Mass: 422.20663872
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cn2cnc3c2cccc3)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C22H26N6O3/c29-21(13-27-15-23-18-3-1-2-4-19(18)27)26-10-6-17(7-11-26)28-20(5-9-24-28)25-22(30)16-8-12-31-14-16/h1-5,9,15-17H,6-8,10-14H2,(H,25,30)
• InChIKey: UPVWGUIIPCGLHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[2-(1H-1,3-benzodiazol-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC Traditional name: N-(2-{1-[2-(1,3-benzodiazol-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• Synonyms: N-(1-{1-[2-(1H-benzimidazol-1-yl)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.023203203
• LogD (pH = 7.4): 0.2932465
• Log P: 0.29866138
• Molar Refractivity: 126.1018 cm^3
• Polarizability: 44.79664 Å^3
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.15
• LOG S: -4.78
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 5