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

• ChemBase ID: 571331
• Molecular Formular: C22H31FN4O
• Molecular Mass: 386.5061432
• Monoisotopic Mass: 386.24818985
• SMILES: n1(nc(cc1)C)CC(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)Cn1ccc(n1)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H31FN4O/c1-3-26(22(28)17-27-13-9-18(2)24-27)16-20-7-5-11-25(15-20)12-10-19-6-4-8-21(23)14-19/h4,6,8-9,13-14,20H,3,5,7,10-12,15-17H2,1-2H3
• InChIKey: ZNJDJIFXUWKFRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2827988
• LogD (pH = 7.4): 1.4426819
• Log P: 2.6924767
• Molar Refractivity: 121.756 cm^3
• Polarizability: 42.171852 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.34
• LOG S: -3.88
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7