2-(3-hydroxypiperidin-1-yl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 327833
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1(C(=O)CN2CC(O)CCC2)CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C19H29N3O2/c1-16-5-2-3-6-17(16)13-20-9-11-22(12-10-20)19(24)15-21-8-4-7-18(23)14-21/h2-3,5-6,18,23H,4,7-15H2,1H3
• InChIKey: FAWQUNACTBKDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypiperidin-1-yl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(3-hydroxypiperidin-1-yl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethanone
• Synonyms: 1-{2-[4-(2-methylbenzyl)-1-piperazinyl]-2-oxoethyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3270388
• LogD (pH = 7.4): 0.6245326
• Log P: 1.1690389
• Molar Refractivity: 96.8957 cm^3
• Polarizability: 37.612656 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -2.98
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4