N-(1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 534633
• Molecular Formular: C28H35FN4O2
• Molecular Mass: 478.6015032
• Monoisotopic Mass: 478.2744046
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c(ccc(c3)OC)F)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1)F
• InChI: InChI=1S/C28H35FN4O2/c1-20-16-27(32(3)30-20)28(34)31(2)26(17-21-8-6-5-7-9-21)22-12-14-33(15-13-22)19-23-18-24(35-4)10-11-25(23)29/h5-11,16,18,22,26H,12-15,17,19H2,1-4H3
• InChIKey: YTDACOUTSBOXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2,5-trimethylpyrazole-3-carboxamide
• Synonyms: N-{1-[1-(2-fluoro-5-methoxybenzyl)-4-piperidinyl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8195834
• LogD (pH = 7.4): 3.530625
• Log P: 4.020282
• Molar Refractivity: 148.9013 cm^3
• Polarizability: 52.22412 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.04
• LOG S: -5.19
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7