N-cyclopropyl-1-(1-{[(1-methyl-1H-pyrazol-4-yl)carbamoyl]methyl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase ID: 327942
• Molecular Formular: C20H32N6O2
• Molecular Mass: 388.50708
• Monoisotopic Mass: 388.25867429
• SMILES: C(=O)(C1CN(C2CCN(CC(=O)Nc3cn(nc3)C)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H32N6O2/c1-24-13-17(11-21-24)22-19(27)14-25-9-6-18(7-10-25)26-8-2-3-15(12-26)20(28)23-16-4-5-16/h11,13,15-16,18H,2-10,12,14H2,1H3,(H,22,27)(H,23,28)
• InChIKey: QCDXJJATAOAHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-(1-{[(1-methyl-1H-pyrazol-4-yl)carbamoyl]methyl}piperidin-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-(1-{[(1-methylpyrazol-4-yl)carbamoyl]methyl}piperidin-4-yl)piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-{2-[(1-methyl-1H-pyrazol-4-yl)amino]-2-oxoethyl}-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.453426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9414032
• LogD (pH = 7.4): -2.947657
• Log P: -0.50791574
• Molar Refractivity: 120.8625 cm^3
• Polarizability: 41.65397 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.18
• LOG S: -3.5
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 6