N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-(1H-imidazol-1-yl)propanamide

• ChemBase ID: 667388
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: n1(cncc1)C(C(=O)NCCN1CC(O)CCC1)C
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)C(n1cncc1)C
• InChI: InChI=1S/C13H22N4O2/c1-11(17-8-4-14-10-17)13(19)15-5-7-16-6-2-3-12(18)9-16/h4,8,10-12,18H,2-3,5-7,9H2,1H3,(H,15,19)
• InChIKey: SSSMBMSYVPSPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-(1H-imidazol-1-yl)propanamide
• IUPAC Traditional name: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-(imidazol-1-yl)propanamide
• Synonyms: N-[2-(3-hydroxy-1-piperidinyl)ethyl]-2-(1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.750409
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.444019
• LogD (pH = 7.4): -1.2534087
• Log P: -0.6639601
• Molar Refractivity: 72.7295 cm^3
• Polarizability: 28.201847 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.18
• LOG S: -0.97
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5