N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-amine

• ChemBase ID: 644588
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: N1(c2cc(c3[nH]ncc3)ccc2)CCC(CC1)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)c1ccn[nH]1)CCc1c[nH]nc1
• InChI: InChI=1S/C20H26N6/c1-25(10-6-16-14-22-23-15-16)18-7-11-26(12-8-18)19-4-2-3-17(13-19)20-5-9-21-24-20/h2-5,9,13-15,18H,6-8,10-12H2,1H3,(H,21,24)(H,22,23)
• InChIKey: WLUOKULNHZIENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-methyl-1-[3-(2H-pyrazol-3-yl)phenyl]-N-[2-(1H-pyrazol-4-yl)ethyl]piperidin-4-amine
• Synonyms: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.999831
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1059291
• LogD (pH = 7.4): 0.15834193
• Log P: 2.2968247
• Molar Refractivity: 107.6938 cm^3
• Polarizability: 41.09866 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -2.85
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 6