1-cyclopentyl-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 569544
• Molecular Formular: C20H29NO2
• Molecular Mass: 315.44976
• Monoisotopic Mass: 315.21982917
• SMILES: N1(CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)C1CCCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C1CCCC1)C
• InChI: InChI=1S/C20H29NO2/c1-15(2)23-19-11-5-7-16(13-19)20(22)17-8-6-12-21(14-17)18-9-3-4-10-18/h5,7,11,13,15,17-18H,3-4,6,8-10,12,14H2,1-2H3
• InChIKey: JWWFCCGHOMADTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 1-cyclopentyl-3-(3-isopropoxybenzoyl)piperidine
• Synonyms: (1-cyclopentyl-3-piperidinyl)(3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.347832
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.921031
• LogD (pH = 7.4): 2.49295
• Log P: 4.1438403
• Molar Refractivity: 94.0769 cm^3
• Polarizability: 36.91786 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.71
• LOG S: -3.69
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4