1-{3-[(4-cyclopentylpyrimidin-2-yl)amino]propyl}piperidin-4-ol

• ChemBase ID: 400721
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: n1c(nccc1C1CCCC1)NCCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCCNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C17H28N4O/c22-15-7-12-21(13-8-15)11-3-9-18-17-19-10-6-16(20-17)14-4-1-2-5-14/h6,10,14-15,22H,1-5,7-9,11-13H2,(H,18,19,20)
• InChIKey: DRNYTKXGMSZADR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4-cyclopentylpyrimidin-2-yl)amino]propyl}piperidin-4-ol
• IUPAC Traditional name: 1-{3-[(4-cyclopentylpyrimidin-2-yl)amino]propyl}piperidin-4-ol
• Synonyms: 1-{3-[(4-cyclopentylpyrimidin-2-yl)amino]propyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5355246
• LogD (pH = 7.4): 0.2128871
• Log P: 1.3982671
• Molar Refractivity: 90.6636 cm^3
• Polarizability: 34.22717 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -2.09
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6