(1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-3-(2-methoxyethyl)piperidin-3-yl)methanol

• ChemBase ID: 664674
• Molecular Formular: C20H33NO3
• Molecular Mass: 335.48092
• Monoisotopic Mass: 335.24604392
• SMILES: c1(cc(ccc1OC)C(C)C)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1cc(ccc1OC)C(C)C
• InChI: InChI=1S/C20H33NO3/c1-16(2)17-6-7-19(24-4)18(12-17)13-21-10-5-8-20(14-21,15-22)9-11-23-3/h6-7,12,16,22H,5,8-11,13-15H2,1-4H3
• InChIKey: HCLNXECJCJKYAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-3-(2-methoxyethyl)piperidin-3-yl)methanol
• IUPAC Traditional name: {1-[(5-isopropyl-2-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• Synonyms: [1-(5-isopropyl-2-methoxybenzyl)-3-(2-methoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.067295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17877
• LogD (pH = 7.4): 1.944366
• Log P: 2.9655657
• Molar Refractivity: 99.322 cm^3
• Polarizability: 38.815533 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: 2.84
• LOG S: -3.06
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 8