N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyloxane-2-carboxamide

• ChemBase ID: 683648
• Molecular Formular: C21H31FN2O2
• Molecular Mass: 362.4814432
• Monoisotopic Mass: 362.23695646
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)C1OCCCC1
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1ccccc1F)C)C1CCCCO1
• InChI: InChI=1S/C21H31FN2O2/c1-23(21(25)20-8-4-5-15-26-20)16-17-9-12-24(13-10-17)14-11-18-6-2-3-7-19(18)22/h2-3,6-7,17,20H,4-5,8-16H2,1H3
• InChIKey: BIKUPKRBEQMYJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyloxane-2-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyloxane-2-carboxamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyltetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.035912354
• LogD (pH = 7.4): 1.7786127
• Log P: 2.9485078
• Molar Refractivity: 102.4531 cm^3
• Polarizability: 39.500343 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.37
• LOG S: -3.87
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6