N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclohex-1-ene-1-carboxamide

• ChemBase ID: 656257
• Molecular Formular: C22H31FN2O
• Molecular Mass: 358.4927432
• Monoisotopic Mass: 358.24204184
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)C1=CCCCC1
• Canonical SMILES: CN(C(=O)C1=CCCCC1)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C22H31FN2O/c1-24(22(26)20-10-3-2-4-11-20)16-18-8-7-14-25(17-18)15-13-19-9-5-6-12-21(19)23/h5-6,9-10,12,18H,2-4,7-8,11,13-17H2,1H3
• InChIKey: HALVQOFPWPEKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclohex-1-ene-1-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclohex-1-ene-1-carboxamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-1-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0576365
• LogD (pH = 7.4): 2.7699904
• Log P: 4.0657535
• Molar Refractivity: 106.0917 cm^3
• Polarizability: 40.402554 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.38
• LOG S: -4.58
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6