1-cyclopentanecarbonyl-3-[2-(3-methoxyphenyl)ethyl]piperidine

• ChemBase ID: 499915
• Molecular Formular: C20H29NO2
• Molecular Mass: 315.44976
• Monoisotopic Mass: 315.21982917
• SMILES: N1(C(=O)C2CCCC2)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)C1CCCC1
• InChI: InChI=1S/C20H29NO2/c1-23-19-10-4-6-16(14-19)11-12-17-7-5-13-21(15-17)20(22)18-8-2-3-9-18/h4,6,10,14,17-18H,2-3,5,7-9,11-13,15H2,1H3
• InChIKey: NTIZNARCVAKIDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentanecarbonyl-3-[2-(3-methoxyphenyl)ethyl]piperidine
• IUPAC Traditional name: 1-cyclopentanecarbonyl-3-[2-(3-methoxyphenyl)ethyl]piperidine
• Synonyms: 1-(cyclopentylcarbonyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.166605
• LogD (pH = 7.4): 4.1666064
• Log P: 4.1666064
• Molar Refractivity: 93.2343 cm^3
• Polarizability: 36.46443 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: 2
• H Donor: 0
• Log P: 3.84
• LOG S: -4.38
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4