3-({[1-(pyridine-4-carbonyl)piperidin-4-yl]amino}methyl)piperidin-3-ol

• ChemBase ID: 626211
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: C(=O)(N1CCC(NCC2(O)CNCCC2)CC1)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)NCC1(O)CCCNC1
• InChI: InChI=1S/C17H26N4O2/c22-16(14-2-8-18-9-3-14)21-10-4-15(5-11-21)20-13-17(23)6-1-7-19-12-17/h2-3,8-9,15,19-20,23H,1,4-7,10-13H2
• InChIKey: LVOFXCQUOCQYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(pyridine-4-carbonyl)piperidin-4-yl]amino}methyl)piperidin-3-ol
• IUPAC Traditional name: 3-({[1-(pyridine-4-carbonyl)piperidin-4-yl]amino}methyl)piperidin-3-ol
• Synonyms: 3-{[(1-isonicotinoylpiperidin-4-yl)amino]methyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05999
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.699412
• LogD (pH = 7.4): -4.488975
• Log P: -0.9678482
• Molar Refractivity: 89.0468 cm^3
• Polarizability: 34.73857 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.59
• LOG S: -1.47
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 4