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

• ChemBase ID: 573594
• Molecular Formular: C22H31FN4O
• Molecular Mass: 386.5061432
• Monoisotopic Mass: 386.24818985
• SMILES: c1(nn(c(c1)C)C)C(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(n(n1)C)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H31FN4O/c1-4-27(22(28)21-13-17(2)25(3)24-21)16-19-8-6-11-26(15-19)12-10-18-7-5-9-20(23)14-18/h5,7,9,13-14,19H,4,6,8,10-12,15-16H2,1-3H3
• InChIKey: XTMIDALJWWNUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1,5-dimethylpyrazole-3-carboxamide
• Synonyms: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.40569302
• LogD (pH = 7.4): 2.146387
• Log P: 3.3261178
• Molar Refractivity: 123.1138 cm^3
• Polarizability: 41.88899 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.78
• LOG S: -4.38
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6