{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase ID: 449609
• Molecular Formular: C26H33FN4O
• Molecular Mass: 436.5648232
• Monoisotopic Mass: 436.26383992
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cc(F)ccc1n1cccn1)CC1CCN(CC1)C
• InChI: InChI=1S/C26H33FN4O/c1-29-15-10-22(11-16-29)19-30(17-12-21-4-7-25(32-2)8-5-21)20-23-18-24(27)6-9-26(23)31-14-3-13-28-31/h3-9,13-14,18,22H,10-12,15-17,19-20H2,1-2H3
• InChIKey: ZSZSQQNSVFAVRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC Traditional name: {[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• Synonyms: N-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2700336
• LogD (pH = 7.4): 0.056427512
• Log P: 4.486033
• Molar Refractivity: 129.2787 cm^3
• Polarizability: 49.8355 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.9
• LOG S: -2.57
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 8