3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrrolidin-3-ol

• ChemBase ID: 439106
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(CC2(CCNC2)O)CCC(CC1)OCc1cnccc1
• Canonical SMILES: OC1(CNCC1)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C16H25N3O2/c20-16(5-7-18-12-16)13-19-8-3-15(4-9-19)21-11-14-2-1-6-17-10-14/h1-2,6,10,15,18,20H,3-5,7-9,11-13H2
• InChIKey: UXRXEWLKQLTLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: 3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrrolidin-3-ol
• Synonyms: 3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.01647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.096244
• LogD (pH = 7.4): -4.026714
• Log P: -0.5243786
• Molar Refractivity: 82.3922 cm^3
• Polarizability: 32.587624 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.18
• LOG S: 0.54
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 5