3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase ID: 849754
• Molecular Formular: C22H29FN2O2
• Molecular Mass: 372.4762632
• Monoisotopic Mass: 372.2213064
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)C1CC=CCC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C22H29FN2O2/c23-20-9-6-18(7-10-20)16-24-21(26)11-8-17-12-14-25(15-13-17)22(27)19-4-2-1-3-5-19/h1-2,6-7,9-10,17,19H,3-5,8,11-16H2,(H,24,26)
• InChIKey: ASUUWEDPEDYGMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• Synonyms: 3-[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-N-(4-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.825507
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1588323
• LogD (pH = 7.4): 3.1588337
• Log P: 3.1588337
• Molar Refractivity: 105.684 cm^3
• Polarizability: 40.164917 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.45
• LOG S: -4.94
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6