2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase ID: 584248
• Molecular Formular: C24H36FN5O
• Molecular Mass: 429.5739432
• Monoisotopic Mass: 429.29038902
• SMILES: n1(nc(cc1C)C)CC(=O)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)Cn1nc(cc1C)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H36FN5O/c1-19-14-20(2)30(26-19)18-24(31)29(13-12-27(3)4)16-21-8-7-11-28(15-21)17-22-9-5-6-10-23(22)25/h5-6,9-10,14,21H,7-8,11-13,15-18H2,1-4H3
• InChIKey: YCZHCZHQLUGDBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylpyrazol-1-yl)-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)acetamide
• Synonyms: N-[2-(dimethylamino)ethyl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.1122646
• LogD (pH = 7.4): 0.41488415
• Log P: 2.2652135
• Molar Refractivity: 135.4212 cm^3
• Polarizability: 47.375 Å^3
• Polar Surface Area: 44.61 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: 3.71
• LOG S: -2.62
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 8