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

• ChemBase ID: 641437
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: n1c(nccc1C1CCCC1)NCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C16H26N4O/c21-14-6-10-20(11-7-14)12-9-18-16-17-8-5-15(19-16)13-3-1-2-4-13/h5,8,13-14,21H,1-4,6-7,9-12H2,(H,17,18,19)
• InChIKey: VBKAOBDGMMNQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.96585
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.048679
• LogD (pH = 7.4): 0.7049708
• Log P: 1.3383075
• Molar Refractivity: 85.7982 cm^3
• Polarizability: 32.385967 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -1.8
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5