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

• ChemBase ID: 458270
• Molecular Formular: C22H31FN4O
• Molecular Mass: 386.5061432
• Monoisotopic Mass: 386.24818985
• SMILES: C(=O)(CCn1nccc1)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)CCn1cccn1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H31FN4O/c1-2-26(22(28)10-15-27-13-5-11-24-27)18-20-7-4-12-25(17-20)14-9-19-6-3-8-21(23)16-19/h3,5-6,8,11,13,16,20H,2,4,7,9-10,12,14-15,17-18H2,1H3
• InChIKey: JVOTXPRWECIPTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.17640574
• LogD (pH = 7.4): 1.5483336
• Log P: 2.7981193
• Molar Refractivity: 121.8639 cm^3
• Polarizability: 42.251904 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.16
• LOG S: -3.69
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8