1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase ID: 694068
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: c1(c(nn(c1)C)C)CN1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1cn(nc1C)C)N1CCCCC1
• InChI: InChI=1S/C17H29N5O/c1-14-15(12-20(2)19-14)13-21-10-6-17(7-11-21,16(18)23)22-8-4-3-5-9-22/h12H,3-11,13H2,1-2H3,(H2,18,23)
• InChIKey: ZNHKWMVFJPKIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• Synonyms: 1'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,4'-bipiperidine-4'-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.916456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.875862
• LogD (pH = 7.4): -1.3065434
• Log P: 0.2502329
• Molar Refractivity: 103.6353 cm^3
• Polarizability: 35.558105 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.52
• LOG S: -1.97
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 4