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

• ChemBase ID: 641861
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: N1(c2cc(c3[nH]ncc3)ccc2)CCC(N(Cc2cc(OC)ccc2)C)CC1
• Canonical SMILES: COc1cccc(c1)CN(C1CCN(CC1)c1cccc(c1)c1ccn[nH]1)C
• InChI: InChI=1S/C23H28N4O/c1-26(17-18-5-3-8-22(15-18)28-2)20-10-13-27(14-11-20)21-7-4-6-19(16-21)23-9-12-24-25-23/h3-9,12,15-16,20H,10-11,13-14,17H2,1-2H3,(H,24,25)
• InChIKey: FSARRHFXKUDUNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.999338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20273739
• LogD (pH = 7.4): 1.6207092
• Log P: 3.546308
• Molar Refractivity: 115.7146 cm^3
• Polarizability: 45.073654 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.37
• LOG S: -4.67
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 6