1-{2-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase ID: 757860
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1c(N2CCC(Cc3ccccc3)(CC2)CO)nccc1N1CC(CC1)O
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(n1)N1CCC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-16-21(14-17-4-2-1-3-5-17)8-12-24(13-9-21)20-22-10-6-19(23-20)25-11-7-18(27)15-25/h1-6,10,18,26-27H,7-9,11-16H2
• InChIKey: MWHMPFNWDXWLFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.641472
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3805655
• LogD (pH = 7.4): 2.417157
• Log P: 2.5322003
• Molar Refractivity: 108.3343 cm^3
• Polarizability: 40.370308 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.29
• LOG S: -3.84
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 5