[(1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-(4-fluorophenyl)-1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]ethyl]methylamine

• ChemBase ID: 317864
• Molecular Formular: C30H36FN5
• Molecular Mass: 485.6387432
• Monoisotopic Mass: 485.2954744
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2c3ncccc3ccc2)CC1)Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CC(N(Cc1cn(nc1C)C)C)C1CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C30H36FN5/c1-22-27(20-35(3)33-22)19-34(2)29(18-23-9-11-28(31)12-10-23)24-13-16-36(17-14-24)21-26-7-4-6-25-8-5-15-32-30(25)26/h4-12,15,20,24,29H,13-14,16-19,21H2,1-3H3
• InChIKey: HJRFHQKPWWKFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-(4-fluorophenyl)-1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]ethyl]methylamine
• IUPAC Traditional name: [(1,3-dimethylpyrazol-4-yl)methyl][2-(4-fluorophenyl)-1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]ethyl]methylamine
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(8-quinolinylmethyl)-4-piperidinyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6781564
• LogD (pH = 7.4): 0.9359495
• Log P: 5.059011
• Molar Refractivity: 156.1528 cm^3
• Polarizability: 56.807686 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.68
• LOG S: -4.32
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 8