2-(1-{[3-(cyclopentyloxy)phenyl]methyl}pyrrolidin-2-yl)ethan-1-ol

• ChemBase ID: 695753
• Molecular Formular: C18H27NO2
• Molecular Mass: 289.41248
• Monoisotopic Mass: 289.20417911
• SMILES: N1(Cc2cc(OC3CCCC3)ccc2)C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C18H27NO2/c20-12-10-16-6-4-11-19(16)14-15-5-3-9-18(13-15)21-17-7-1-2-8-17/h3,5,9,13,16-17,20H,1-2,4,6-8,10-12,14H2
• InChIKey: AABQBUNFYDJPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(cyclopentyloxy)phenyl]methyl}pyrrolidin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{[3-(cyclopentyloxy)phenyl]methyl}pyrrolidin-2-yl)ethanol
• Synonyms: 2-{1-[3-(cyclopentyloxy)benzyl]pyrrolidin-2-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9241085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2975744
• LogD (pH = 7.4): 1.250342
• Log P: 2.9470954
• Molar Refractivity: 85.846 cm^3
• Polarizability: 33.79579 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -2.8
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6