1-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-3-methylbutan-1-ol

• ChemBase ID: 611218
• Molecular Formular: C16H27N3O
• Molecular Mass: 277.40508
• Monoisotopic Mass: 277.2154125
• SMILES: c1(c(nccc1)N)CN1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1cccnc1N)CC(C)C
• InChI: InChI=1S/C16H27N3O/c1-12(2)10-15(20)13-5-8-19(9-6-13)11-14-4-3-7-18-16(14)17/h3-4,7,12-13,15,20H,5-6,8-11H2,1-2H3,(H2,17,18)
• InChIKey: OIWNRZQJPLRGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC Traditional name: 1-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-3-methylbutan-1-ol
• Synonyms: 1-{1-[(2-amino-3-pyridinyl)methyl]-4-piperidinyl}-3-methyl-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.938682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7010727
• LogD (pH = 7.4): 1.1104354
• Log P: 1.9118472
• Molar Refractivity: 84.0924 cm^3
• Polarizability: 32.244595 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.74
• LOG S: -1.7
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 5