6-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}naphthalen-2-ol

• ChemBase ID: 566508
• Molecular Formular: C20H26N2O
• Molecular Mass: 310.43324
• Monoisotopic Mass: 310.20451346
• SMILES: N1(CC(N2CCCCC2)CC1)Cc1cc2c(cc(cc2)O)cc1
• Canonical SMILES: Oc1ccc2c(c1)ccc(c2)CN1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C20H26N2O/c23-20-7-6-17-12-16(4-5-18(17)13-20)14-21-11-8-19(15-21)22-9-2-1-3-10-22/h4-7,12-13,19,23H,1-3,8-11,14-15H2
• InChIKey: WMRJFHMYFCUEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}naphthalen-2-ol
• IUPAC Traditional name: 6-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}naphthalen-2-ol
• Synonyms: 6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]-2-naphthol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.10382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3600633
• LogD (pH = 7.4): 1.0405008
• Log P: 2.795864
• Molar Refractivity: 95.7595 cm^3
• Polarizability: 38.536167 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -2.27
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3