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

• ChemBase ID: 604936
• Molecular Formular: C25H38FN5O
• Molecular Mass: 443.6005232
• Monoisotopic Mass: 443.30603908
• SMILES: n1(nc(cc1C)C)CCC(=O)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CCn1nc(cc1C)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C25H38FN5O/c1-20-16-21(2)31(27-20)13-11-25(32)30(15-14-28(3)4)18-22-8-7-12-29(17-22)19-23-9-5-6-10-24(23)26/h5-6,9-10,16,22H,7-8,11-15,17-19H2,1-4H3
• InChIKey: CYHFQIBFNIRGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8757977
• LogD (pH = 7.4): 0.65185213
• Log P: 2.502226
• Molar Refractivity: 140.1206 cm^3
• Polarizability: 49.21611 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.8
• LOG S: -2.78
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 9