2-(3-hydroxypiperidin-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 354309
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN2CC(O)CCC2)CC1)Cc1ncccc1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H29N5O2/c27-19-5-3-10-24(15-19)16-20(28)25-11-6-17(7-12-25)21-23-9-13-26(21)14-18-4-1-2-8-22-18/h1-2,4,8-9,13,17,19,27H,3,5-7,10-12,14-16H2
• InChIKey: OZGPDRUYRKJKFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypiperidin-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(3-hydroxypiperidin-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 1-(2-oxo-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885614
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.590777
• LogD (pH = 7.4): -0.22175956
• Log P: 0.17027034
• Molar Refractivity: 107.2137 cm^3
• Polarizability: 41.599197 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.12
• LOG S: -2.11
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5