N,N-dimethyl-4-{1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl}piperazine-1-carboxamide

• ChemBase ID: 573028
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: C(=O)(N1CCN(C2CCN(c3cc(c4[nH]ncc4)ccc3)CC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCN(CC1)c1cccc(c1)c1ccn[nH]1)N(C)C
• InChI: InChI=1S/C21H30N6O/c1-24(2)21(28)27-14-12-26(13-15-27)18-7-10-25(11-8-18)19-5-3-4-17(16-19)20-6-9-22-23-20/h3-6,9,16,18H,7-8,10-15H2,1-2H3,(H,22,23)
• InChIKey: KUEKBBVXEPDBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-{1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl}piperazine-1-carboxamide
• IUPAC Traditional name: N,N-dimethyl-4-{1-[3-(2H-pyrazol-3-yl)phenyl]piperidin-4-yl}piperazine-1-carboxamide
• Synonyms: N,N-dimethyl-4-{1-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinyl}-1-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.998418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.86617213
• LogD (pH = 7.4): 0.7930162
• Log P: 1.1673268
• Molar Refractivity: 113.4302 cm^3
• Polarizability: 43.732876 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -4.64
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 3