1-(naphthalen-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase ID: 521041
• Molecular Formular: C21H28N2O
• Molecular Mass: 324.45982
• Monoisotopic Mass: 324.22016353
• SMILES: C1(CN(Cc2cc3c(cc2)cccc3)CC1)(CN1CCCCC1)O
• Canonical SMILES: OC1(CCN(C1)Cc1ccc2c(c1)cccc2)CN1CCCCC1
• InChI: InChI=1S/C21H28N2O/c24-21(16-22-11-4-1-5-12-22)10-13-23(17-21)15-18-8-9-19-6-2-3-7-20(19)14-18/h2-3,6-9,14,24H,1,4-5,10-13,15-17H2
• InChIKey: KBKDPCWKRXCKRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(naphthalen-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• Synonyms: 1-(2-naphthylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.001997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3857827
• LogD (pH = 7.4): 0.17780131
• Log P: 2.9549985
• Molar Refractivity: 99.9605 cm^3
• Polarizability: 40.40052 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.67
• LOG S: -3.69
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4