N,1-diethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 729058
• Molecular Formular: C22H31FN4O
• Molecular Mass: 386.5061432
• Monoisotopic Mass: 386.24818985
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)cn(nc1)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1)CC)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H31FN4O/c1-3-26(22(28)20-14-24-27(4-2)17-20)16-19-8-6-11-25(15-19)12-10-18-7-5-9-21(23)13-18/h5,7,9,13-14,17,19H,3-4,6,8,10-12,15-16H2,1-2H3
• InChIKey: VASYSDRUJHBYSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-diethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N,1-diethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)pyrazole-4-carboxamide
• Synonyms: N,1-diethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.04
• LOG S: -3.94
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 123.0847 cm^3
• Polarizability: 41.962723 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.16613942
• LogD (pH = 7.4): 1.9039018
• Log P: 3.0975142