1-cyclopropanecarbonyl-N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]piperidine-4-carboxamide

• ChemBase ID: 789240
• Molecular Formular: C22H29FN2O2
• Molecular Mass: 372.4762632
• Monoisotopic Mass: 372.2213064
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H]2[C@H](Cc3ccc(F)cc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)N[C@H]1CCC[C@H]1Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN2O2/c23-19-8-4-15(5-9-19)14-18-2-1-3-20(18)24-21(26)16-10-12-25(13-11-16)22(27)17-6-7-17/h4-5,8-9,16-18,20H,1-3,6-7,10-14H2,(H,24,26)/t18-,20-/m0/s1
• InChIKey: RYKNAJWLJSPOPV-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclopropanecarbonyl-N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclopropylcarbonyl)-N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.082635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1274524
• LogD (pH = 7.4): 3.1274533
• Log P: 3.1274533
• Molar Refractivity: 102.5565 cm^3
• Polarizability: 39.688072 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.84
• LOG S: -4.34
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5