N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-(3-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 572739
• Molecular Formular: C24H33FN4O2
• Molecular Mass: 428.5428232
• Monoisotopic Mass: 428.25875454
• SMILES: n1(nc(cc1)C)CC(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)Cn1ccc(n1)C
• InChI: InChI=1S/C24H33FN4O2/c1-19-8-13-29(26-19)18-24(30)28(17-22-6-4-14-31-22)15-20-9-11-27(12-10-20)16-21-5-2-3-7-23(21)25/h2-3,5,7-8,13,20,22H,4,6,9-12,14-18H2,1H3
• InChIKey: ORRKNBGDGCUIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-(3-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-(3-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.06660161
• LogD (pH = 7.4): 1.7008575
• Log P: 2.4240398
• Molar Refractivity: 130.6059 cm^3
• Polarizability: 45.903217 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: 3.63
• LOG S: -3.59
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8