[1-(2-aminopyridin-4-yl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 725752
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: N1(c2cc(ncc2)N)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ccnc(c1)N)CC1CC1
• InChI: InChI=1S/C15H23N3O/c16-14-8-13(4-6-17-14)18-7-1-5-15(10-18,11-19)9-12-2-3-12/h4,6,8,12,19H,1-3,5,7,9-11H2,(H2,16,17)
• InChIKey: PTUQSCSJWKTOJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-aminopyridin-4-yl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(2-aminopyridin-4-yl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol
• Synonyms: [1-(2-aminopyridin-4-yl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16440183
• LogD (pH = 7.4): 0.2175544
• Log P: 1.654148
• Molar Refractivity: 78.0784 cm^3
• Polarizability: 29.28096 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.0
• LOG S: -2.81
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 4