3-({[4-(pyridin-2-yl)butyl]amino}methyl)piperidin-3-ol

• ChemBase ID: 651435
• Molecular Formular: C15H25N3O
• Molecular Mass: 263.3785
• Monoisotopic Mass: 263.19976244
• SMILES: C1(O)(CNCCC1)CNCCCCc1ncccc1
• Canonical SMILES: OC1(CNCCCCc2ccccn2)CCCNC1
• InChI: InChI=1S/C15H25N3O/c19-15(8-5-10-17-13-15)12-16-9-3-1-6-14-7-2-4-11-18-14/h2,4,7,11,16-17,19H,1,3,5-6,8-10,12-13H2
• InChIKey: HBMDIDULWFDOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[4-(pyridin-2-yl)butyl]amino}methyl)piperidin-3-ol
• IUPAC Traditional name: 3-({[4-(pyridin-2-yl)butyl]amino}methyl)piperidin-3-ol
• Synonyms: 3-{[(4-pyridin-2-ylbutyl)amino]methyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060812
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.388432
• LogD (pH = 7.4): -2.909489
• Log P: 0.70046455
• Molar Refractivity: 76.7998 cm^3
• Polarizability: 30.718615 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.3
• LOG S: 0.58
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 7