4-(4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase ID: 495793
• Molecular Formular: C18H29NO2
• Molecular Mass: 291.42836
• Monoisotopic Mass: 291.21982917
• SMILES: N1(CC(CC1)COC)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: COCC1CCN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H29NO2/c1-18(2,20)10-8-15-4-6-16(7-5-15)12-19-11-9-17(13-19)14-21-3/h4-7,17,20H,8-14H2,1-3H3
• InChIKey: PTPVRRHTRRVSKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)-2-methylbutan-2-ol
• IUPAC Traditional name: 4-(4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)-2-methylbutan-2-ol
• Synonyms: 4-(4-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}phenyl)-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8002454
• LogD (pH = 7.4): 0.44743034
• Log P: 2.5964494
• Molar Refractivity: 88.4233 cm^3
• Polarizability: 34.467888 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -2.0
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7