2-(3-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 635904
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CN2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H28N4O2/c1-14-4-2-6-17-19(14)22-20(21-17)15-7-10-24(11-8-15)18(26)13-23-9-3-5-16(25)12-23/h2,4,6,15-16,25H,3,5,7-13H2,1H3,(H,21,22)
• InChIKey: RTHJCTOOWJMENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-{2-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Log P: 1.2764713
• Molar Refractivity: 101.3804 cm^3
• Polarizability: 40.403824 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.2640915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.085869
• LogD (pH = 7.4): 0.9061198

供应商提供(Chembridge)

• Log P: 1.95
• LOG S: -3.46
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2