1-(6-cyclopropylpyrimidin-4-yl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase ID: 325751
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c1(cc(C2CC2)ncn1)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: OC1(CCN(CC1)c1ncnc(c1)C1CC1)c1cccnc1
• InChI: InChI=1S/C17H20N4O/c22-17(14-2-1-7-18-11-14)5-8-21(9-6-17)16-10-15(13-3-4-13)19-12-20-16/h1-2,7,10-13,22H,3-6,8-9H2
• InChIKey: SFDCKXYLEIRCNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-cyclopropylpyrimidin-4-yl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(6-cyclopropylpyrimidin-4-yl)-4-(pyridin-3-yl)piperidin-4-ol
• Synonyms: 1-(6-cyclopropylpyrimidin-4-yl)-4-pyridin-3-ylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785689
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0374371
• LogD (pH = 7.4): 1.4052987
• Log P: 1.4120322
• Molar Refractivity: 85.5247 cm^3
• Polarizability: 32.179142 Å^3
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.87
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 3