4-benzyl-1-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidin-4-ol

• ChemBase ID: 604511
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1c(N2CCC(CC2)(Cc2ccccc2)O)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCC(CC1)(O)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-18-7-4-12-25(16-18)19-8-11-22-20(23-19)24-13-9-21(27,10-14-24)15-17-5-2-1-3-6-17/h1-3,5-6,8,11,18,26-27H,4,7,9-10,12-16H2
• InChIKey: LLZXRGCOTCXXIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidin-4-ol
• IUPAC Traditional name: 4-benzyl-1-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidin-4-ol
• Synonyms: 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.40122
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4182609
• LogD (pH = 7.4): 2.454633
• Log P: 2.5694919
• Molar Refractivity: 108.324 cm^3
• Polarizability: 40.368916 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.43
• LOG S: -3.96
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4