(1-{[2-(cyclopentyloxy)phenyl]methyl}-3-(2-methoxyethyl)piperidin-3-yl)methanol

• ChemBase ID: 465142
• Molecular Formular: C21H33NO3
• Molecular Mass: 347.49162
• Monoisotopic Mass: 347.24604392
• SMILES: N1(Cc2c(OC3CCCC3)cccc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C21H33NO3/c1-24-14-12-21(17-23)11-6-13-22(16-21)15-18-7-2-5-10-20(18)25-19-8-3-4-9-19/h2,5,7,10,19,23H,3-4,6,8-9,11-17H2,1H3
• InChIKey: NMTFKWFZXAEEBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2-(cyclopentyloxy)phenyl]methyl}-3-(2-methoxyethyl)piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{[2-(cyclopentyloxy)phenyl]methyl}-3-(2-methoxyethyl)piperidin-3-yl)methanol
• Synonyms: [1-[2-(cyclopentyloxy)benzyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.067295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35431844
• LogD (pH = 7.4): 2.1258786
• Log P: 3.0752585
• Molar Refractivity: 101.5444 cm^3
• Polarizability: 40.007107 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -3.28
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 8