{1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase ID: 488938
• Molecular Formular: C17H27N3O
• Molecular Mass: 289.41578
• Monoisotopic Mass: 289.2154125
• SMILES: N1(C2CN(Cc3cnccc3)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C17H27N3O/c21-14-15-5-9-20(10-6-15)17-4-2-8-19(13-17)12-16-3-1-7-18-11-16/h1,3,7,11,15,17,21H,2,4-6,8-10,12-14H2
• InChIKey: DXFLTAOKRCOCQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol
• Synonyms: [1'-(3-pyridinylmethyl)-1,3'-bipiperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -2.6075041
• LogD (pH = 7.4): -1.1369165
• Log P: 0.9598396
• Molar Refractivity: 86.2164 cm^3
• Polarizability: 33.747517 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.46719
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.66
• LOG S: -1.06
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4