[(1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]methylamine

• ChemBase ID: 403036
• Molecular Formular: C25H39FN4
• Molecular Mass: 414.6023632
• Monoisotopic Mass: 414.31587549
• SMILES: c1(c(nn(c1)C)C)CN(C(Cc1c(F)cccc1)C1CCN(CC1)CCC(C)C)C
• Canonical SMILES: CC(CCN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1F)C
• InChI: InChI=1S/C25H39FN4/c1-19(2)10-13-30-14-11-21(12-15-30)25(16-22-8-6-7-9-24(22)26)28(4)17-23-18-29(5)27-20(23)3/h6-9,18-19,21,25H,10-17H2,1-5H3
• InChIKey: CPMWPRNEALTJMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]methylamine
• IUPAC Traditional name: [(1,3-dimethylpyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-[1-(3-methylbutyl)piperidin-4-yl]ethyl]methylamine
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)-N-methyl-1-[1-(3-methylbutyl)-4-piperidinyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8473032
• LogD (pH = 7.4): 0.64245725
• Log P: 4.7878013
• Molar Refractivity: 136.0411 cm^3
• Polarizability: 47.93665 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.99
• LOG S: -4.04
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 8